Unusual core engineering on a copper hydride nanoball.
Silalahi, Rhone P Brocha; Liao, Jian-Hong; Tseng, Yu-Fang; Chiu, Tzu-Hao; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 2106–2114; doi:10.1039/d2dt03449b

data_7712193
_publ_section_title
;
 Unusual core engineering on a copper hydride nanoball.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2106
_journal_page_last               2114
_journal_paper_doi               10.1039/d2dt03449b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C108 H231 Cu27 N12 S24, 2[C4 H10 O]'
_chemical_formula_sum            'C116 H251 Cu27 N12 O2 S24'
_chemical_formula_weight         4331.29
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-26 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.758(2)
_cell_length_b                   26.758(2)
_cell_length_c                   29.967(2)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.38
_cell_volume                     21456(3)
_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  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15132
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.522
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             8856
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         9311
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      7.115
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0884P)^2^+105.9326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5333
_reflns_number_total             9311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03449b2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7712193.cif.'
_cod_original_cell_volume        21457(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7712193
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              61473
_shelx_hkl_checksum              87137
_shelx_fab_checksum              87317