Cu2ZnSnS4 crystal growth using an SnCl2 based flux
Kokh, K. A.; Atuchin, V. V.; Adichtchev, S. V.; Gavrilova, T. A.; Bakhadur, A. M.; Klimov, A. O.; Korolkov, I. V.; Kuratieva, N. V.; Mukherjee, S.; Pervukhina, N. V.; Surovtsev, N. V.; CrystEngComm 23 (2021) 1025–1032; doi:10.1039/D0CE01264E

data_7241491
_publ_section_title
;
 Cu2ZnSnS4 crystal growth using an SnCl2 based flux
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1025
_journal_page_last               1032
_journal_paper_doi               10.1039/D0CE01264E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Cu1.94 S4 Sn Zn1.06'
_chemical_formula_sum            'Cu1.94 S4 Sn Zn1.06'
_chemical_formula_weight         439.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-24 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4383(2)
_cell_length_b                   5.4383(2)
_cell_length_c                   10.8455(5)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      3.76
_cell_volume                     320.76(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1592
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         32.630
_diffrn_reflns_theta_min         3.757
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.550
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.487
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0092
_refine_ls_R_factor_gt           0.0092
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0224
_refine_ls_wR_factor_ref         0.0224
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                335
_reflns_number_total             335
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0ce01264e2.cif
_cod_data_source_block           atu017
_cod_depositor_comments          'Adding full bibliography for 7241491.cif.'
_cod_original_cell_volume        320.76(3)
_cod_database_code               7241491
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.261
_shelx_estimated_absorpt_t_max   0.750
_shelx_res_checksum              87714