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_7246439
_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         'Cl0.908 Ga I0.092 Na2 Se2'
_chemical_formula_sum            'Cl0.91 Ga I0.09 Na2 Se2'
_chemical_formula_weight         317.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_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            16
_cell_length_a                   7.597(2)
_cell_length_b                   41.001(11)
_cell_length_c                   7.583(2)
_cell_measurement_reflns_used    8770
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.41
_cell_measurement_theta_min      2.69
_cell_volume                     2362.0(11)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.85
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0194
_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       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            45040
_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         27.500
_diffrn_reflns_theta_min         2.727
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.871
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.2150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1853 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.2880.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.572
_exptl_crystal_description       block
_exptl_crystal_F_000             2261
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.00102(12)
_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   1.145
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0624P)^2^+29.5575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1371
_reflns_number_total             1557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00074e2.cif
_cod_data_source_block           ab1063a_orc_na2clgase2_fulls_0
_cod_depositor_comments
'Adding full bibliography for 7246434--7246439.cif.'
_cod_database_code               7246439
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.469
_shelx_estimated_absorpt_t_min   0.124
_olex2_refinement_description
;
1. Shared sites
{I1, Cl1}
{I2, Cl2}
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Cl1)
Uanis(I2) = Uanis(Cl2)
3. Others
 Sof(I1)=0.5*(1-FVAR(2))
 Sof(Cl1)=0.5*FVAR(2)
 Sof(I2)=0.5*(1-FVAR(3))
 Sof(Cl2)=0.5*FVAR(3)
;
_shelx_res_checksum              90626
_olex2_submission_special_instructions 'No special instructions were received'