data_xtest0                     

_chemical_name_systematic           
;
4-(Diphenylmethylimino-oxy)tetrafluoropyridine
;
_chemical_name_common                  ?  # requested item not present
_chemical_formula_moiety               ' C18 H10 F4 N2 O1 '
_chemical_formula_structural           ' C18 H10 F4 N2 O1 '
_chemical_formula_analytical           ?  # requested item not present
_chemical_formula_sum                'C18 H10 F4 N2 O1'
_chemical_formula_weight              346.28
_chemical_melting_point                '325-327 K'
_chemical_compound_source            'synthesized at UMIST'
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
_symmetry_Int_Tables_number                               2
_symmetry_space_group_name_Hall         ?

loop_
_symmetry_equiv_pos_as_xyz      
   'x,y,z'
  -x,-y,-z

_cell_length_a                                     5.603(2)
_cell_length_b                                    23.641(4)
_cell_length_c                                    12.643(2)
_cell_angle_alpha                                  73.42(1)
_cell_angle_beta                                   76.34(3)
_cell_angle_gamma                                  84.92(2)
_cell_volume                                        1559(1)
_cell_formula_units_Z                                  4
_cell_measurement_temperature                           286
_cell_measurement_reflns_used                            25
_cell_measurement_theta_min                            9.53
_cell_measurement_theta_max                           12.78
_cell_special_details                  ?  # requested item not present
_exptl_crystal_description              'plate'
_exptl_crystal_colour                   'colourless'
_exptl_crystal_size_max                                0.40
_exptl_crystal_size_mid                                0.40
_exptl_crystal_size_min                                0.15
_exptl_crystal_size_rad                ?  # requested item not present
_exptl_crystal_density_meas             ?
_exptl_crystal_density_diffrn                         1.475
_exptl_crystal_density_method          ?  # requested item not present
_exptl_crystal_F_000                                 704.00
_exptl_absorpt_coefficient_mu                        0.1194
_exptl_absorpt_correction_type         none
_exptl_absorpt_process_details         ?  # requested item not present
_exptl_absorpt_correction_t_min        ?  # requested item not present
_exptl_absorpt_correction_t_max        ?  # requested item not present
_exptl_special_details                 ?  # requested item not present
_diffrn_ambient_temperature                             296
_diffrn_radiation_wavelength                        0.71069
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_source                'X-ray tube'
_diffrn_radiation_monochromator         graphite
_diffrn_measurement_device              'Enraf-Nonius CAD-4'
_diffrn_measurement_method              'ω/2θ'
_diffrn_standards_number                                  3
_diffrn_standards_interval_count                        200
_diffrn_standards_interval_time        ?  # requested item not present
_diffrn_standards_decay_%                              'not significant'

loop_
_diffrn_standard_refln_index_h  
_diffrn_standard_refln_index_k  
_diffrn_standard_refln_index_l  
  -1  1 -9
   0  6 -2
  -1 -6 -3

_diffrn_reflns_number                                  4950
_diffrn_reflns_av_R_equivalents                        0.0167
_diffrn_reflns_av_sigmaI/netI           ?
_diffrn_reflns_limit_h_min                                0
_diffrn_reflns_limit_h_max                                6
_diffrn_reflns_limit_k_min                              -25
_diffrn_reflns_limit_k_max                               25
_diffrn_reflns_limit_l_min                              -13
_diffrn_reflns_limit_l_max                               13
_diffrn_reflns_theta_min                                  2
_diffrn_reflns_theta_max                               24.0
_diffrn_reflns_reduction_process        ?
_reflns_number_total                   4848
_reflns_number_observed                2663
_reflns_observed_criterion            'I>3\s(I)'
_computing_data_collection              
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_cell_refinement        'MSC/AFC Diffractometer Control Software'
_computing_data_reduction               
;TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_structure_solution           'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement         
;TEXSAN LS (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics           'ORTEPII (Johnson, 1976)'
_computing_publication_material         
;TEXSAN FINISH (Molecular Structure Corporation, 1985).
Literature survey: CSSR (1984)
;
_refine_special_details                 ?
_refine_ls_structure_factor_coef        F
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             'sigma; w = 1/[\s^2^(F) + 0.00023F^2^]'
_refine_ls_hydrogen_treatment           refall
_refine_ls_extinction_method            ?
_refine_ls_extinction_coef              ?
_refine_ls_abs_structure_details        ?
_refine_ls_abs_structure_Flack          ?
_refine_ls_number_reflns                               2663
_refine_ls_number_parameters                            531
_refine_ls_number_restraints                              0
_refine_ls_number_constraints           ?
_refine_ls_R_factor_all                 ?
_refine_ls_R_factor_obs                              0.037
_refine_ls_wR_factor_all                ?
_refine_ls_wR_factor_obs                             0.025
_refine_ls_goodness_of_fit_all          ?
_refine_ls_goodness_of_fit_obs                        2.320
_refine_ls_restrained_s_all            ?  # requested item not present
_refine_ls_restrained_s_obs            ?  # requested item not present
_refine_ls_shift/esd_max                             0.008
_refine_ls_shift/esd_mean               ?
_refine_diff_density_max                            0.22
_refine_diff_density_min                           -0.167

loop_
_atom_type_symbol               
_atom_type_oxidation_number     
_atom_type_number_in_cell       
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source          
  C 0 72 0.002 0.002 'International Tables'
  H 0 40 0.000 0.000 'International Tables'
  O 0  4 0.008 0.006 'International Tables'
  N 0  8 0.004 0.003 'International Tables'
  F 0 16 0.014 0.010 'International Tables'


loop_
_atom_site_label                
_atom_site_fract_x              
_atom_site_fract_y              
_atom_site_fract_z              
_atom_site_U_iso_or_equiv       
  F2   0.2899(3)  0.19669(8) 1.0084(2)  0.087(2)
  F3   0.2833(4)  0.25008(8) 0.7912(2)  0.104(2)
  F5   1.0279(4)  0.17466(9) 0.6702(2)  0.110(2)
  F6   1.0826(3)  0.12219(8) 0.8769(2)  0.088(2)
  O7   0.6769(4)  0.13532(9) 1.0662(2)  0.069(2)
  N4   0.6561(7)   0.2123(1) 0.7301(3)  0.080(3)
  N8   0.8423(4)   0.0850(1) 1.0892(2)  0.065(2)
  C1   0.6846(6)   0.1569(1) 0.9535(3)  0.058(3)
  C2   0.4821(6)   0.1906(1) 0.9259(3)  0.063(3)
  C3   0.4812(7)   0.2171(2) 0.8152(4)  0.074(3)
  C5   0.8440(7)   0.1800(2) 0.7567(3)  0.076(3)
  C6   0.8729(6)   0.1520(1) 0.8639(3)  0.064(3)
  C9   0.8735(5)   0.0759(1) 1.1898(3)  0.052(2)
  C10  0.7611(6)   0.1102(1) 1.2716(2)  0.050(3)
  C11  0.5241(7)   0.1002(2) 1.3363(3)  0.073(3)
  C12  0.4335(8)   0.1307(2) 1.4161(3)  0.082(4)
  C13 0.5729(10)   0.1703(2) 1.4322(3)  0.078(4)
  C14  0.8056(9)   0.1802(2) 1.3688(3)  0.075(4)
  C15  0.9004(7)   0.1498(2) 1.2893(3)  0.060(3)
  C16  1.0497(6)   0.0269(1) 1.2235(3)  0.056(3)
  C17  1.2468(7)   0.0140(2) 1.1452(3)  0.082(3)
  C18  1.4168(8)  -0.0295(2) 1.1788(4)  0.090(4)
  C19  1.3894(8)  -0.0601(2) 1.2897(4)  0.079(4)
  C20  1.1950(7)  -0.0480(2) 1.3687(4)  0.079(3)
  C21  1.0264(7)  -0.0039(2) 1.3351(3)  0.070(3)
  H11   0.430(5)    0.073(1)  1.320(2)   0.08(1)
  H12   0.276(6)    0.121(1)  1.462(3)   0.12(2)
  H13   0.512(5)    0.191(1)  1.489(3)   0.09(1)
  H14   0.912(5)    0.207(1)  1.378(2) 0.055(10)
  H15   1.061(5)    0.157(1)  1.245(2)   0.06(1)
  H17   1.267(5)    0.036(1)  1.069(3)   0.09(1)
  H18   1.565(6)   -0.036(1)  1.121(3)   0.11(1)
  H19   1.505(5)   -0.088(1)  1.313(2)   0.07(1)
  H20   1.165(5)   -0.072(1)  1.451(3)   0.11(1)
  H21   0.891(5)    0.004(1)  1.390(2)  0.059(9)
  F32  0.3508(3)  0.42862(9) 0.4752(2)  0.094(2)
  F33  0.4843(4)  0.37205(9) 0.3132(2)  0.112(2)
  F35  1.1203(4)  0.28096(8) 0.4574(2)  0.097(2)
  F36  1.0195(3)  0.33188(7) 0.6262(2)  0.078(2)
  O37  0.5954(4)  0.40995(9) 0.6401(2)  0.068(2)
  N34  0.8009(7)   0.3267(1) 0.3856(2)  0.076(3)
  N38  0.6031(4) 0.36876(10) 0.7495(2)  0.060(2)
  C31  0.6736(5)   0.3811(1) 0.5591(3)  0.053(2)
  C32  0.5460(6)   0.3913(2) 0.4750(3)  0.063(3)
  C33  0.6156(8)   0.3632(2) 0.3932(3)  0.075(3)
  C35  0.9252(7)   0.3176(1) 0.4643(3)  0.067(3)
  C36  0.8748(6)   0.3433(1) 0.5523(3)  0.057(3)
  C39  0.4699(5)   0.3885(1) 0.8291(2)  0.049(2)
  C40  0.3078(5)   0.4420(1) 0.8157(2)  0.049(2)
  C41  0.1326(6)   0.4503(2) 0.7518(3)  0.065(3)
  C42 -0.0251(7)   0.4993(2) 0.7449(3)  0.079(3)
  C43 -0.0032(8)   0.5393(2) 0.8013(4)  0.085(4)
  C44  0.1699(8)   0.5323(2) 0.8634(4)  0.079(3)
  C45  0.3253(6)   0.4831(2) 0.8720(3)  0.060(3)
  C46  0.4798(5)   0.3510(1) 0.9435(2)  0.049(2)
  C47  0.6893(7)   0.3173(2) 0.9641(3)  0.065(3)
  C48  0.6936(8)   0.2813(2) 1.0700(3)  0.076(3)
  C49  0.4898(9)   0.2776(2) 1.1563(3)  0.079(4)
  C50  0.2832(8)   0.3103(2) 1.1379(3)  0.072(3)
  C51  0.2778(6)   0.3472(1) 1.0323(3)  0.060(3)
  H41   0.116(4)    0.422(1)  0.716(2)  0.049(9)
  H42  -0.142(5)    0.500(1)  0.697(2)   0.09(1)
  H43  -0.108(5)    0.574(1)  0.794(2)   0.09(1)
  H44   0.200(6)    0.560(2)  0.903(3)   0.11(1)
  H45   0.454(5)    0.478(1)  0.912(2) 0.059(10)
  H47   0.830(5)    0.321(1)  0.903(2) 0.064(10)
  H48   0.843(5)    0.258(1)  1.081(2)   0.10(1)
  H49   0.490(5)    0.254(1)  1.232(2)   0.09(1)
  H50   0.137(5)    0.307(1)  1.197(2)   0.08(1)
  H51   0.133(4)    0.370(1)  1.018(2)  0.053(9)



