X-ray resonant single-crystal diffraction technique, a powerful tool to investigate the kesterite structure of the photovoltaic Cu~2~ZnSnS~4~ compound
Lafond, Alain; Choubrac, Léo; Guillot-Deudon, Catherine; Fertey, Pierre; Evain, Michel; Jobic, Stéphane; Acta Crystallographica Section B 70 (2014) 390–394; doi:10.1107/S2052520614003138

data_2105813
_publ_section_title
;
 X-ray resonant single-crystal diffraction technique, a powerful tool to
 investigate the kesterite structure of the photovoltaic Cu~2~ZnSnS~4~
 compound
;
_journal_coeditor_code           DK5022
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              390
_journal_page_last               394
_journal_paper_doi               10.1107/S2052520614003138
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'Cu2 S4 Sn1 Zn1'
_chemical_formula_sum            'Cu2 S4 Sn Zn'
_chemical_formula_weight         439.4
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.43530(10)
_cell_length_b                   5.43530(10)
_cell_length_c                   10.8464(3)
_cell_measurement_temperature    293
_cell_volume                     320.430(12)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.95
_diffrn_radiation_wavelength     0.66842
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5275
_diffrn_reflns_theta_full        34.59
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    12.837
_exptl_absorpt_correction_T_max  1.10
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    4.5529
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.39
_refine_diff_density_min         -2.17
_refine_ls_extinction_coef       190E1(15)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.60
_refine_ls_number_constraints    2
_refine_ls_number_parameters     15
_refine_ls_number_reflns         449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0035
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0741
_refine_ls_wR_factor_gt          0.0741
_reflns_number_gt                449
_reflns_number_total             449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dk5022sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'Cu2 S4 Sn1 Zn1'
_cod_database_code               2105813
_cod_database_fobs_code          2105813