A2P2S6 (A=Ba, Pb): A Good Platform to Study Polymorph Effect and Lone Pairs Effect to Form Acentric Structure
Ji, Bingheng; Sarkar, Arka; Wu, Kui; Swindle, Andrew; Wang, Jian; Dalton Transactions  (2022) –; doi:10.1039/D1DT04317J

data_7709473
_publ_section_title
;
 A2P2S6 (A=Ba, Pb): A Good Platform to Study Polymorph Effect and Lone
 Pairs Effect to Form Acentric Structure
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04317J
_journal_year                    2022
_chemical_formula_sum            'Ba2 P2 S6'
_chemical_formula_weight         528.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2005(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7411(2)
_cell_length_b                   7.5818(2)
_cell_length_c                   9.9870(3)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      2.686
_cell_volume                     510.32(3)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8892
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.686
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.136
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    3.443
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.320
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       0.0015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.411
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1476
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+3.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1360
_reflns_number_total             1476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04317j2.cif
_cod_data_source_block           x1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7709473
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.838
_shelxl_version_number           2014/6
_shelx_res_checksum              32969
_shelx_hkl_checksum              64987