Transformations of empty Cu core to CuCuO and CuS cores <i>via</i> oxide and sulfide insertions.
Fukuda, Yosuke; Yoshinari, Nobuto; Yamagami, Kohei; Konno, Takumi; Chemical communications (Cambridge, England) 57 (2021) 5386–5389; doi:10.1039/d1cc01572a

data_7128251
_publ_section_title
;
 Transformations of empty Cu core to CuCuO and CuS cores <i>via</i> oxide
 and sulfide insertions.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5386
_journal_page_last               5389
_journal_paper_doi               10.1039/d1cc01572a
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_sum            'C36 H60 Cu4 N12 Na8 O25 Rh4 S12'
_chemical_formula_weight         2295.40
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-04-19 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   23.6536(15)
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_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Mercury 2020.1'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2014)'
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_diffrn_detector_area_resol_mean 5.814
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_diffrn_measurement_device_type
'RIGAKU 1/4chi goniometer with PILATUS3 X CdTe 1M'
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_diffrn_radiation_monochromator  Si(311)
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_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.333
_diffrn_reflns_theta_max         14.391
_diffrn_reflns_theta_min         0.707
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.5843
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 2277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8124
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6179
_reflns_number_total             8124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01572a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7128250--7128252.cif.'
_cod_original_cell_volume        13234(3)
_cod_database_code               7128251
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              83532
_shelx_fab_checksum              57917