data_QQQQ _publ_section_exptl_prep _pd_prep_conditions # Rietveld _chemical_formula_iupac #LOCAL _chemical_formula_iucr #LOCAL _chemical_formula_moiety _chemical_formula_sum _chemical_formula_structural _chemical_formula_analytical _chemical_formula_weight _symmetry_crystal_system #OLD _symmetry_cell_setting _space_group_crystal_system _symmetry_equiv_pos_as_xyz _symmetry_space_group_name_H-M _space_group_name_H-M_alt _cell_a #OLD _cell_b #OLD _cell_c #OLD _cell_alpha #OLD _cell_beta #OLD _cell_gamma #OLD _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha _cell_angle_beta _cell_angle_gamma _cell_volume _cell_formula_units_Z _exptl_crystal_density_diffrn _exptl_crystal_density_meas _exptl_crystal_density_method _cell_measurement_radiation _cell_measurement_wavelength _diffrn_radiation_type _diffrn_radiation_wavelength _cell_measurement_reflns_used _cell_measurement_theta_min _cell_measurement_theta_max _exptl_absorpt_coefficient_mu _exptl_absorpt_coefficient_mu_ #_pd_char_absorp_coef_mu_obs #_pd_char_absorp_coef_mu_calc _cell_measurement_temperature _exptl_crystal_description _exptl_crystal_colour _pd_char_colour #_pd_sample_shape _pd_spec_shape _exptl_crystal_size_max _exptl_crystal_size_mid _exptl_crystal_size_min _exptl_crystal_size_rad _pd_spec_size_axial # Rietveld _pd_spec_size_equat # Rietveld _pd_spec_size_thick # Rietveld _pd_prep_cool_rate # Rietveld _pd_prep_pressure # Rietveld _pd_prep_temperature # Rietveld #_pd_samp_size_axial #_pd_samp_size_equat #_pd_samp_size_thick _pd_char_particle_morphology ##_exptl_crystal_colour # moved higher up (G. Ferguson) ##_pd_char_colour # moved higher up (G. Ferguson) _chemical_compound_source #_pd_spec_preparation #_pd_samp_mount_mode _diffrn_measurement_device_type _diffrn_measurement_device _diffrn_measurement_method _pd_instr_location # Rietveld #_pd_instr_geometry #_pd_meas_scan_method #_pd_proc_absorp_corr_method _pd_spec_mounting # Rietveld _pd_spec_mount_mode # Rietveld #_diffrn_ambient_temperature # Ask Mike _exptl_absorpt_process_details _exptl_absorpt_correction_type _exptl_absorpt_correction_T_min _exptl_absorpt_correction_T_max _diffrn_reflns_number _reflns_number_total _reflns_number_gt _reflns_number_observed #_pd_meas_number_of_points #_pd_proc_number_of_points _reflns_threshold_expression _reflns_observed_criterion _diffrn_reflns_av_R_equivalents _diffrn_reflns_theta_max _diffrn_reflns_h_min #OLD _diffrn_reflns_h_max #OLD _diffrn_reflns_k_min #OLD _diffrn_reflns_k_max #OLD _diffrn_reflns_l_min #OLD _diffrn_reflns_l_max #OLD _diffrn_reflns_limit_h_min _diffrn_reflns_limit_h_max _diffrn_reflns_limit_k_min _diffrn_reflns_limit_k_max _diffrn_reflns_limit_l_min _diffrn_reflns_limit_l_max #_reflns_limit_h_min # Commented out 14/4/99 #_reflns_limit_h_max # Commented out 14/4/99 #_reflns_limit_k_min # Commented out 14/4/99 #_reflns_limit_k_max # Commented out 14/4/99 #_reflns_limit_l_min # Commented out 14/4/99 #_reflns_limit_l_max # Commented out 14/4/99 _pd_meas_2theta_range_min # Rietveld _pd_meas_2theta_range_max # Rietveld _pd_meas_2theta_range_inc # Rietveld #_diffrn_reflns_reduction_process _diffrn_standards_number _diffrn_standards_interval #OLD _diffrn_standards_interval_count _diffrn_standards_interval_time _diffrn_standards_decay_% #_diffrn_special_details _refine_ls_structure_factor_coef _refine_ls_R_factor_gt _refine_ls_R_factor_obs _refine_ls_wR2_factor_obs #OLD _refine_ls_wR_factor_ref _refine_ls_wR_factor_obs _refine_ls_wR_factor_all _pd_proc_ls_prof_R_factor # Rietveld _pd_proc_ls_prof_wR_factor # Rietveld _pd_proc_ls_prof_wR_expected # Rietveld _refine_ls_R_I_factor # Rietveld _refine_ls_goodness_of_fit_ref _refine_ls_goodness_of_fit_obs _refine_ls_goodness_of_fit_all _pd_proc_2theta_range_min # Rietveld _pd_proc_2theta_range_max # Rietveld _pd_proc_2theta_range_inc # Rietveld _pd_proc_wavelength # Rietveld _pd_proc_info_excluded_regions _pd_proc_info_data_reduction #_pd_proc_special_details # Rietveld, in old template < should remove _pd_proc_ls_special_details # Rietveld _pd_proc_ls_profile_function # Rietveld _pd_proc_ls_weight # Rietveld _refine_ls_number_reflns _refine_ls_number_parameters _refine_ls_hydrogen_treatment _refine_ls_weighting_details _refine_ls_weighting_scheme _refine_ls_shift/su_max _refine_ls_shift/esd_max _refine_difference_density_max #OLD _refine_difference_density_min #OLD _refine_diff_density_max _refine_diff_density_min _refine_ls_extinction_method #_refine_ls_extinction_expression _pd_proc_ls_pref_orient_corr # Rietveld _refine_ls_extinction_coef _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _refine_ls_abs_structure_details _refine_ls_abs_structure_Flack _refine_ls_abs_structure_Rogers #_exptl_crystal_preparation #_refine_special_details _computing_data_collection _computing_cell_refinement _computing_data_reduction _computing_structure_solution _computing_structure_refinement _computing_molecular_graphics _computing_publication_material # Moved to REQ3 _publ_section_experimental _atom_site_label #_atom_site_occupancy #_atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_B_iso_or_equiv #_iucr_atom_sites_footnote #_atom_site_aniso_ratio _geom_bond_publ_flag _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_angle_publ_flag _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_torsion_publ_flag _geom_torsion_atom_site_label_1 _geom_torsion_site_symmetry_1 _geom_torsion_atom_site_label_2 _geom_torsion_site_symmetry_2 _geom_torsion_atom_site_label_3 _geom_torsion_site_symmetry_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion _geom_contact_publ_flag _geom_contact_atom_site_label_1 _geom_contact_site_symmetry_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance #_geom_bond_atom_site_label_D #_geom_bond_atom_site_label_H #_geom_contact_atom_site_label_A #_geom_contact_site_symmetry_A # Local (ask Mike) #_geom_bond_distance_DH #_geom_bond_distance_DH_ref # Local (ask Brian/Mike) #_geom_contact_distance_HA #_geom_contact_distance_DA #_geom_contact_distance_DA_ref # Local (ask Brian/Mike) #_geom_angle_DHA _geom_hbond_publ_flag _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D # Local (ask Mike) _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H # Local (ask Mike) _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A # Local (ask Mike) _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA #_[local]_birefringence_wavelength #_[local]_birefringence_value #_atom_site_aniso_label #_atom_site_aniso_U_11 #_atom_site_aniso_U_12 #_atom_site_aniso_U_13 #_atom_site_aniso_U_22 #_atom_site_aniso_U_23 #_atom_site_aniso_U_33 #_geom_extra_table_head_A # Local (ask simon) #_geom_table_headnote_A # Local (ask simon) #_geom_extra_tableA_col_1 # Local (ask simon) #_geom_extra_tableA_col_2 # Local (ask simon) #_geom_extra_tableA_col_3 # Local (ask simon) #_geom_extra_tableA_col_4 # Local (ask simon) #_geom_extra_tableA_col_5 # Local (ask simon) #_geom_extra_tableA_col_6 # Local (ask simon) #_geom_extra_tableA_col_7 # Local (ask simon) #_geom_extra_tableA_col_8 # Local (ask simon) #_geom_extra_tableA_col_9 # Local (ask simon) #_geom_extra_tableA_col_10 # Local (ask simon) #_geom_extra_tableA_col_11 # Local (11-20 added for BR1122) #_geom_extra_tableA_col_12 #_geom_extra_tableA_col_13 #_geom_extra_tableA_col_14 #_geom_extra_tableA_col_15 #_geom_extra_tableA_col_16 #_geom_extra_tableA_col_17 #_geom_extra_tableA_col_18 #_geom_extra_tableA_col_19 #_geom_extra_tableA_col_20 #_geom_table_footnote_A # Local (ask simon) #_geom_extra_table_head_B # Local (ask simon) #_geom_table_headnote_B # Local (ask simon) #_geom_extra_tableB_col_1 # Local (ask simon) #_geom_extra_tableB_col_2 # Local (ask simon) #_geom_extra_tableB_col_3 # Local (ask simon) #_geom_extra_tableB_col_4 # Local (ask simon) #_geom_extra_tableB_col_5 # Local (ask simon) #_geom_extra_tableB_col_6 # Local (ask simon) #_geom_extra_tableB_col_7 # Local (ask simon) #_geom_extra_tableB_col_8 # Local (ask simon) #_geom_extra_tableB_col_9 # Local (ask simon) #_geom_extra_tableB_col_10 # Local (ask simon) #_geom_extra_tableB_col_11 # Local (ask simon) #_geom_extra_tableB_col_12 # Local (ask simon) #_geom_extra_tableB_col_13 # Local (ask simon) #_geom_extra_tableB_col_14 # Local (ask simon) #_geom_extra_tableB_col_15 # Local (ask simon) #_geom_table_footnote_B # Local (ask simon) #_geom_extra_table_head_C # Local (ask simon) #_geom_table_headnote_C # Local (ask simon) #_geom_extra_tableC_col_1 # Local (ask simon) #_geom_extra_tableC_col_2 # Local (ask simon) #_geom_extra_tableC_col_3 # Local (ask simon) #_geom_extra_tableC_col_4 # Local (ask simon) #_geom_extra_tableC_col_5 # Local (ask simon) #_geom_extra_tableC_col_6 # Local (ask simon) #_geom_extra_tableC_col_7 # Local (ask simon) #_geom_extra_tableC_col_8 # Local (ask simon) #_geom_extra_tableC_col_9 # Local (ask simon) #_geom_extra_tableC_col_10 # Local (ask simon) #_geom_extra_tableC_col_11 # Local (ask simon) #_geom_extra_tableC_col_12 # Local (ask simon) #_geom_extra_tableC_col_13 # Local (ask simon) #_geom_extra_tableC_col_14 # Local (ask simon) #_geom_extra_tableC_col_15 # Local (ask simon) #_geom_table_footnote_C # Local (ask simon) #_geom_extra_table_head_D # Local (ask simon) #_geom_table_headnote_D #_geom_extra_tableD_col_1 # Local (ask simon) #_geom_extra_tableD_col_2 # Local (ask simon) #_geom_extra_tableD_col_3 # Local (ask simon) #_geom_extra_tableD_col_4 # Local (ask simon) #_geom_extra_tableD_col_5 # Local (ask simon) #_geom_extra_tableD_col_6 # Local (ask simon) #_geom_extra_tableD_col_7 # Local (ask simon) #_geom_extra_tableD_col_8 # Local (ask simon) #_geom_extra_tableD_col_9 # Local (ask simon) #_geom_extra_tableD_col_10 # Local (ask simon) #_geom_table_footnote_D # Local (ask simon) #_geom_extra_table_head_E # Local (ask simon) #_geom_table_headnote_E #_geom_extra_tableE_col_1 # Local (ask simon) #_geom_extra_tableE_col_2 # Local (ask simon) #_geom_extra_tableE_col_3 # Local (ask simon) #_geom_extra_tableE_col_4 # Local (ask simon) #_geom_extra_tableE_col_5 # Local (ask simon) #_geom_extra_tableE_col_6 # Local (ask simon) #_geom_extra_tableE_col_7 # Local (ask simon) #_geom_extra_tableE_col_8 # Local (ask simon) #_geom_extra_tableE_col_9 # Local (ask simon) #_geom_extra_tableE_col_10 # Local (ask simon) #_geom_table_footnote_E # Local (ask simon) #_geom_extra_table_head_F # Local (ask simon) #_geom_table_headnote_F #_geom_extra_tableF_col_1 # Local (ask simon) #_geom_extra_tableF_col_2 # Local (ask simon) #_geom_extra_tableF_col_3 # Local (ask simon) #_geom_extra_tableF_col_4 # Local (ask simon) #_geom_extra_tableF_col_5 # Local (ask simon) #_geom_extra_tableF_col_6 # Local (ask simon) #_geom_extra_tableF_col_7 # Local (ask simon) #_geom_extra_tableF_col_8 # Local (ask simon) #_geom_extra_tableF_col_9 # Local (ask simon) #_geom_extra_tableF_col_10 # Local (ask simon) #_geom_table_footnote_F # Local (ask simon) #_geom_compare_bond_label_1 # Local (ask simon) #_geom_compare_bond_label_2 # Local (ask simon) #_geom_compare_bond_dist_A # Local (ask simon) #_geom_compare_bond_dist_B # Local (ask simon) #_geom_compare_bond_dist_C # Local (ask simon) #_geom_compare_bond_dist_D # Local (ask simon) #_geom_compare_bond_dist_E # Local (ask simon) #_geom_compare_angle_label_1 # Local (ask simon) #_geom_compare_angle_label_2 # Local (ask simon) #_geom_compare_angle_label_3 # Local (ask simon) #_geom_compare_angle_A # Local (ask simon) #_geom_compare_angle_B # Local (ask simon) #_geom_compare_angle_C # Local (ask simon) #_geom_compare_angle_D # Local (ask simon) #_geom_compare_angle_E # Local (ask simon) #_test0 #_test1 #_test2 #_test3 #_test4 #_geom_special_details #_publ_section_texincif_%T # Local (ask simon) # Block of additional items added 1997-09-26 for Pani (BM) #_computing_molecular_geometry #_E_calc_param_Tx #_E_calc_param_Ty #_E_calc_param_Tz #_E_calc_param_Rotx #_E_calc_param_RotyP #_E_calc_param_RotyA #_E_calc_param_RotzP #_E_calc_param_RotzA #_E_calc_guest_orientation #_E_calc_final_param_Tx #_E_calc_final_param_Ty #_E_calc_final_param_Tz #_E_calc_final_param_Rotx #_E_calc_final_param_Roty #_E_calc_final_param_Rotz #_E_calc_value