A facial synthesis of a copper (I) thiourea sulphate complex and its application for highly efficient chalcopyrite solar cells
Wei, Shuxia; Ma, Chengfeng; Liu, Xinge; Liu, Naiyun; Yuan, MingJun; Xiao, Kang; Yan, Weibo; Xin, Hao; Chemical Communications  (2023) –; doi:10.1039/D3CC02417B

data_7131896
_publ_section_title
;
 A facial synthesis of a copper (I) thiourea sulphate complex and its
 application for highly efficient chalcopyrite solar cells
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02417B
_journal_year                    2023
_chemical_formula_moiety         '2Cu, 6[CH4N2S], SO4, H2O'
_chemical_formula_sum            'C6 H26 Cu2 N12 O5 S7'
_chemical_formula_weight         697.89
_chemical_name_systematic
'bis(\m-thiourea)-tetrakis(thiourea)-di-copper-(Cu-Cu) sulfate hydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2bg7pr
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2009(11)
_cell_length_b                   12.3001(7)
_cell_length_c                   21.4316(13)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      2.69
_cell_volume                     5061.6(5)
_computing_cell_refinement       'APEX III'
_computing_data_collection       'APEX III; Bruker AXS'
_computing_data_reduction        'SAINT; Bruker AXS'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS area detector; Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.687
_diffrn_reflns_theta_min         2.691
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016; Bruker; Krause, L.,et al., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00064(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+3.1237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5826
_reflns_number_total             8539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02417b13.cif
_cod_data_source_block           CuTua_a
_cod_database_code               7131896
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.724
_shelx_res_checksum              15679
_shelx_hkl_checksum              76831