Crystal structure of sodium catena-poly[bis(thiourea-κ1 S)-tetrakis(μ 2-thiourea-κ2 S,S)tricopper(I)] difumarate, C14H29Cu3N12NaO8S6
Shin, Jiehye; Do, Junghwan; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 323–325; doi:10.1515/ncrs-2022-0355

data_8107429
_publ_section_title
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 Crystal structure of sodium catena-poly[bis(thiourea-\k1 S)-tetrakis(\m
 2-thiourea-\k2 S,S)tricopper(I)] difumarate, C14H29Cu3N12NaO8S6
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              323
_journal_page_last               325
_journal_paper_doi               10.1515/ncrs-2022-0355
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C14 H29 Cu3 N12 Na O8 S6'
_chemical_formula_weight         899.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 106.386(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.357(2)
_cell_length_b                   5.441(2)
_cell_length_c                   19.885(2)
_cell_measurement_reflns_used    25043
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.310
_cell_measurement_theta_min      2.451
_cell_volume                     1594.1(6)
_computing_cell_refinement       'HKL3000sm [2]'
_computing_data_collection       'PAL BL2D-SMDC Program [1]'
_computing_data_reduction        'HKL3000sm [2]'
_computing_molecular_graphics    'DIAMOND 4.6.6 [5]'
_computing_publication_material  pubCIF
_computing_structure_refinement  'SHELXL-2018/3 [3, 4]'
_computing_structure_solution    'SHELXT 2018/2 [3, 4]'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25043
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         33.310
_diffrn_reflns_theta_min         2.451
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       rod
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         7445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6132
_reflns_number_total             7445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0355_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               8107429
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              31463
_shelx_hkl_checksum              1462
_publcif_funding_html
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