A non-centrosymmetric chalcohalide synthesized through the combination of chemical tailoring with aliovalent substitution.
Song, Yufei; Qian, Zhen; Zhou, Boru; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Wu, Hongping; Chemical communications (Cambridge, England) 59 (2023) 3309–3312; doi:10.1039/d2cc07084g

data_7131318
_publ_section_title
;
 A non-centrosymmetric chalcohalide synthesized through the combination of
 chemical tailoring with aliovalent substitution.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3309
_journal_page_last               3312
_journal_paper_doi               10.1039/d2cc07084g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'Cl2 Ge3 Li0 S9 Sr4'
_chemical_formula_weight         927.69
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.5194(3)
_cell_length_b                   9.5194(3)
_cell_length_c                   11.7260(8)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.47
_cell_volume                     920.24(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.471
_exptl_absorpt_coefficient_mu    17.622
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Flack x determined using 383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1001
_reflns_number_total             1415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc07084g2.cif
_cod_data_source_block           mo_36_12S_0m_a
_cod_depositor_comments          'Adding full bibliography for 7131318.cif.'
_cod_original_cell_volume        920.24(9)
_cod_database_code               7131318
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8441
_shelx_hkl_checksum              70109