Reconstructing nearly isotropic microstructures to construct a one-dimensional framework causing record birefringence in thiophosphates.
Jiang, Lin-Tao; Jiang, Xiao-Ming; Fan, Yu-Hang; Liu, Bin-Wen; Guo, Guo-Cong; Chemical science 15 (2024) 17114–17119; doi:10.1039/d4sc03683b

data_1572602
_publ_section_title
;
 Reconstructing nearly isotropic microstructures to construct a
 one-dimensional framework causing record birefringence in thiophosphates.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              17114
_journal_page_last               17119
_journal_paper_doi               10.1039/d4sc03683b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Ba0 Cl0 Cs4 In2 P4 S14'
_chemical_formula_sum            'Ba0 Cl0 Cs4 In2 P4 S14'
_chemical_formula_weight         1334.00
_chemical_melting_point          ?
_chemical_name_common            Cs2InP2S7
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.511(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9132(5)
_cell_length_b                   13.1589(4)
_cell_length_c                   10.9640(5)
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2750
_cell_measurement_theta_min      2.6220
_cell_volume                     1370.22(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5558
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.645
_exptl_absorpt_coefficient_mu    8.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.740
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+11.0065P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2140
_reflns_number_total             2322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03683b2.cif
_cod_data_source_block           Cs2InP2S7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572600--1572602.cif.
;
_cod_original_cell_volume        1370.22(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572602
_shelxl_version_number           2013-2
_shelx_res_checksum              91647