              ########################################
              #                                      #
              #   CIF generated by the Xtal System   #
              #                                      #
              ########################################
 
data_global
 
_audit_creation_method                 Xtal3.7
_audit_creation_date                   00-03-01
_audit_update_record                   ?
 
#==============================================================================
#   (Publishing Staff Use Only)
 
_journal_date_recd_electronic          ?
_journal_date_to_coeditor              ?
_journal_date_from_coeditor            ?
_journal_date_accepted                 ?
_journal_date_printers_first           ?
_journal_date_printers_final           ?
_journal_date_proofs_out               ?
_journal_date_proofs_in                ?
_journal_coeditor_name                 ?
_journal_coeditor_code                 ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code               ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                    ?
_journal_name_full                     ?
_journal_year                          ?
_journal_volume                        ?
_journal_issue                         ?
_journal_page_first                    ?
_journal_page_last                     ?
_journal_suppl_publ_number             ?
_journal_suppl_publ_pages              ?
 
#=======================================================================
 
# 1. SUBMISSION DETAILS
#----------------------
 
_publ_contact_author_name              ?    #<< name in format "Smith, X. W."
_publ_contact_author_address                #<< address of contact author
;    ?
;
_publ_contact_author_email             ?
_publ_contact_author_fax               ?
_publ_contact_author_phone             ?
 
_publ_contact_letter                        #<< contact letter
;    ?
;
 
_publ_requested_journal                ?    #<< journal name e.g. "Section C"
_publ_requested_category               ?    #<< paper category e.g. "FO"
 
 
_publ_section_title                         #<< paper title text
;    ?
;
_publ_section_title_footnote                #<< paper footnote text
;    ?
;
 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address                       #<< complete address as text
     ?                                     #<< author name e.g. "Jones, X.W."
     ?                                     #<< footnote otherwise leave as ?
;    ?
;
 
_publ_section_synopsis                     #<< synopsis if FI,CI,CM,CO papers
;    ?
;
_publ_section_abstract                     #<< abstract text
;    ?
;
_publ_section_comment                      #<< scientific commentary text
;    ?
;
_publ_section_acknowledgements             #<< acknowledgements text
;    ?
;
_publ_section_references                   #<< references text
;    ?
;
_publ_section_figure_captions              #<< figure captions
;    ?
;
 
 
#=======================================================================
#  Data block for single structure (one for each study in the paper)
#=======================================================================
 
 
data_p6122
 
 
# 2. EXPERIMENTAL DATA
#---------------------
 
 
_publ_section_exptl_prep      #<< material & crystal preparation text
;    ?
;
 
_publ_section_exptl_refinement                #<< crystallographic methods used
;    ?
;
 
_chemical_formula_sum                 'C.5 O.25 S.25'
_chemical_formula_moiety               ?
_chemical_formula_weight               18.0218
_chemical_melting_point                ?
 
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         P_61_2_2
_symmetry_space_group_name_Hall        p_61_2_(0_0_5)
 
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z  -x,-y,1/2+z  -y,-x,5/6-z  +y,+x,1/3-z  +x-y,-y,-z  -x+y,+y,1/2-z
  +x,+x-y,1/6-z  -x,-x+y,2/3-z  -y,+x-y,1/3+z  +y,-x+y,5/6+z  +x-y,+x,1/6+z
  -x+y,-x,2/3+z
 
_cell_length_a                         8.530(10)
_cell_length_b                         8.530(10)
_cell_length_c                         20.370(10)
_cell_angle_alpha                      90.000(10)
_cell_angle_beta                       90.000(10)
_cell_angle_gamma                      120.000(10)
_cell_volume                           1284(3)
_cell_formula_units_Z                  24
 
_exptl_crystal_density_diffrn          .56
_exptl_crystal_density_meas            1.234
_exptl_crystal_density_method          ?
_diffrn_radiation_type                'Cu K\a'
_diffrn_radiation_wavelength           1.5418
 
_cell_measurement_reflns_used          ?
_cell_measurement_theta_min            ?
_cell_measurement_theta_max            ?
_cell_measurement_temperature          293
 
_exptl_absorpt_coefficient_mu          2.549
_exptl_crystal_description             ?
_exptl_crystal_size_max                ?
_exptl_crystal_size_mid                ?
_exptl_crystal_size_min                ?
_exptl_crystal_size_rad                ?
_exptl_crystal_colour                  ?
 
_diffrn_measurement_device_type        ?
_diffrn_measurement_method             ?
_diffrn_detector_area_resol_mean       ?
 
_exptl_absorpt_correction_type         ?
_exptl_absorpt_process_details         ?
_exptl_absorpt_correction_T_min        ?
_exptl_absorpt_correction_T_max        ?
 
_diffrn_reflns_number                  92
_reflns_number_total                   92
_reflns_Friedel_coverage               0
_reflns_number_gt                      81
_reflns_threshold_expression          'F    >  .00 sig(F   )'
 
_diffrn_reflns_theta_max               28.96
_diffrn_reflns_theta_full              ?
_diffrn_measured_fraction_theta_max    ?
_diffrn_measured_fraction_theta_full   ?
_diffrn_reflns_av_R_equivalents        ?
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             2
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             4
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             12
_diffrn_standards_number               ?
_diffrn_standards_interval_count       ?
_diffrn_standards_interval_time        ?            #<< do not append units
_diffrn_standards_decay_%              ?            #<< do not append %
 
 
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 .045
_refine_ls_wR_factor_ref               .061
_refine_ls_goodness_of_fit_ref         .801
_refine_ls_number_reflns               81
_refine_ls_number_parameters           16
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           ?
_refine_ls_hydrogen_treatment          ?
_refine_ls_shift/su_max                2.032
_refine_diff_density_min               -.182
_refine_diff_density_max               .182
 
_refine_ls_extinction_method           Zachariasen
_refine_ls_extinction_coef             5782(1247)
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
 
 
# 3. Information for the "methods" section
#-----------------------------------------
 
_computing_data_collection             ?
_computing_cell_refinement             ?
_computing_data_reduction             'xtal ADDREF SORTRF'
_computing_structure_solution         'xtal GENTAN'
_computing_structure_refinement       'xtal CRYLSQ'
_computing_molecular_graphics          xtal
_computing_publication_material       'xtal BONDLA CIFIO'
 
 
# 4. Supplementary data for validation and tables
#------------------------------------------------
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  S  ?  0  6  .319  .557  'Int Tab Vol III p202 Tab. 3.3.1a'
  O  ?  0  6  .047  .032  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  C  ?  0  12  .017  .009  'Int Tables Vol IV Tables 2.2B and 2.3.1'
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  s  .2013(4)  .7987(4)  .91667  .030(6)  Uani  ?  ?  1.00000  ?  ?
  o  .501(2)  .501(2)  .66667  .082(14)  Uani  ?  ?  1.00000  ?  ?
  c1  .492(3)  .098(3)  .0379(11)  .03170  Uani  ?  ?  .97(5)  ?  ?
 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  s  .042(8)  .042(8)  .011(7)  .025(7)  -.004(6)  -.004(6)
  o  .087(18)  .087(18)  .09(2)  .060(19)  .011(8)  -.011(8)
  c1  .03170  .03170  .03170  .01585  .00000  .00000
 
 
# 5. Molecular Geometry
#----------------------
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag                 #<< enter y(es) for value to be published
  c1  s  .  .  19.42(2)  ?
  s  c1  '6 556'  '2 665'  1.70(2)  ?
  s  c1  '6 556'  '8 665'  1.70(2)  ?
  o  c1  .  '12 665'  1.16(2)  ?
  o  c1  .  '8 665'  1.16(2)  ?
 
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag                #<< enter yes for value to be published
  c1  s  o  .  .  .  19.35(19)  ?
  c1  s  c1  '2 665'  '6 556'  '8 665'  134.2(12)  ?
  c1  o  c1  '12 665'  .  '8 665'  132(2)  ?
  o  c1  s  .  '8 665'  '6 556'  159(2)  ?
 
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag              #<< enter yes for value to be published
  c1  s  c1  o  '2 665'  '6 556'  '8 665'  .  -164(6)  ?
  c1  o  c1  s  '12 665'  .  '8 665'  '6 556'  7(9)  ?
 
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag               #<< enter yes for value to be published
      ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?
 
 
#--------------------------------------------------------------------------
#      Special items requested by author for inclusion in paper
#--------------------------------------------------------------------------
 
loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_defn
                       ?  ?
 
#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------
 
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
  s  c1  1.70(2)  3  '8 665'  ?
  s  c1  1.70(2)  3  '8 665'  ?
  s  o  2.812(17)  3  .  ?
  s  o  2.812(17)  3  .  ?
  s  o  2.812(17)  3  .  ?
  s  o  2.813(17)  3  .  ?
  c1  c1  2.11(3)  '8 665'  '12 665'  ?
  s  o  2.81(3)  '6 556'  '7 566'  ?
  s  o  2.813(15)  '6 556'  .  ?
  c1  c1  3.14(4)  '8 665'  '2 665'  ?
  s  c1  3.53(4)  '6 556'  '6 665'  ?
  s  c1  3.53(2)  '6 556'  '12 665'  ?
  o  c1  4.29(4)  .  '3 665'  ?
  o  c1  4.29(4)  .  '2 665'  ?
  s  s  4.514(4)  '6 556'  '2 674'  ?
  s  s  4.514(4)  '6 556'  '8 656'  ?
 
_atom_sites_solution_primary           ?
_atom_sites_solution_secondary         ?
_atom_sites_solution_hydrogens         ?
 
_geom_special_details                  ?
 
 
_cell_special_details
;      ?
;
 
_exptl_special_details
;      ?
;
 
_diffrn_special_details
;      ?
;
 
_chemical_compound_source              ?
_chemical_name_systematic              ?
_chemical_name_common                  ?
_chemical_formula_analytical           ?
_chemical_formula_structural           ?
 
_exptl_crystal_F_000                   216
 
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ?  ?  ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
  ?  ?
 
_reflns_limit_h_min                    0
_reflns_limit_h_max                    2
_reflns_limit_k_min                    0
_reflns_limit_k_max                    4
_reflns_limit_l_min                    0
_reflns_limit_l_max                    12
_reflns_number_observed                ?
_reflns_d_resolution_high              1.592
_reflns_d_resolution_low               7.376
 
_diffrn_reflns_av_sigmaI/netI          .094
_diffrn_reflns_theta_min               5.99
_diffrn_reflns_reduction_process       ?
 
_diffrn_ambient_temperature            293
_diffrn_radiation_source               ?
_diffrn_radiation_monochromator        ?
_diffrn_radiation_detector             ?
 
_refine_ls_extinction_expression      'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type                 full
_refine_ls_number_restraints           0
_refine_ls_number_constraints          0
_refine_ls_R_factor_all                .055
_refine_ls_wR_factor_all               .114
_refine_ls_goodness_of_fit_all         1.42
_refine_ls_shift/su_mean               .272
 
 
 
#==========================================================================
#       Structure Factor lists should be submitted as separate files
#==========================================================================
 
#data_<structure> # but for xtal use the refln data is needed in same block
 
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_calc
_refln_F_sigma
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
_refln_F_meas_friedel
_refln_F_sigma_friedel
_refln_F_squared_meas_friedel
_refln_F_squared_sigma_friedel
               ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?
 
 
#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end
 
