Flux-assisted polytypism in the [Na2Cl]GaQ2 heterolayered salt-inclusion chalcogenide family
Berseneva, Anna A.; Klepov, Vladislav V.; Tisdale, Hunter B.; zur Loye, Hans-Conrad; CrystEngComm 25 (2023) 2307–2312; doi:10.1039/D3CE00074E

data_7246434
_publ_section_title
;
 Flux-assisted polytypism in the [Na2Cl]GaQ2 heterolayered salt-inclusion
 chalcogenide family
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2307
_journal_page_last               2312
_journal_paper_doi               10.1039/D3CE00074E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '0.13(Cl8 Ga8 Na16 S16)'
_chemical_formula_sum            'Cl Ga Na2 S2'
_chemical_formula_weight         215.27
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2850(2)
_cell_length_b                   7.2850(2)
_cell_length_c                   19.7163(5)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      2.98
_cell_volume                     1046.37(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.61
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48407
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.972
_diffrn_reflns_theta_min         2.981
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.555
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.2905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.5837.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.6978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                680
_reflns_number_total             736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00074e2.cif
_cod_data_source_block           ab1036a
_cod_depositor_comments
'Adding full bibliography for 7246434--7246439.cif.'
_cod_original_cell_volume        1046.37(6)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               7246434
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.622
_shelx_estimated_absorpt_t_min   0.077
_olex2_refinement_description
;
;
_shelx_res_checksum              68095
_olex2_submission_special_instructions 'No special instructions were received'