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_7246437
_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         'Cl0.907 Ga I0.093 Na2 Se2'
_chemical_formula_sum            'Cl0.91 Ga I0.09 Na2 Se2'
_chemical_formula_weight         317.53
_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'
_audit_creation_date             2022-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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                   7.5821(2)
_cell_length_b                   7.5821(2)
_cell_length_c                   20.4761(5)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      2.86
_cell_volume                     1177.13(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      299.08
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.986
_diffrn_reflns_theta_min         2.865
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.930
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1544 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.6369.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1131
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0123P)^2^+2.2645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                717
_reflns_number_total             987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00074e2.cif
_cod_data_source_block           ab1063a_tetrna2clgase2_fulls_0
_cod_depositor_comments
'Adding full bibliography for 7246434--7246439.cif.'
_cod_original_cell_volume        1177.13(7)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               7246437
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.716
_shelx_estimated_absorpt_t_min   0.267
_olex2_refinement_description
;
1. Shared sites
{I1, Cl1}
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Cl1)
3. Others
 Sof(I1)=0.5*(1-FVAR(2))
 Sof(Cl1)=0.5*FVAR(2)
;
_shelx_res_checksum              85587
_olex2_submission_special_instructions 'No special instructions were received'