An S4-symmetric mixed-valent decacopper cage comprised of [Cu(II)(L-S2N2)] complexes bridged by Cu(I)(MeCN)n (n = 1 or 2) cations.
Ferrara, Skylar J.; Wang, Bo; Donahue, James P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2997–3002; doi:10.1039/c5dt04359j

data_7037845
_publ_section_title
;
 An S4-symmetric mixed-valent decacopper cage comprised of
 [Cu(II)(L-S2N2)] complexes bridged by Cu(I)(MeCN)n (n = 1 or 2) cations.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2997
_journal_page_last               3002
_journal_paper_doi               10.1039/c5dt04359j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C48 H96 N16 S8 Cu10, 6(B F4), 2.25(C2 H3 N)'
_chemical_formula_sum            'C52.5 H102.75 B6 Cu10 F24 N18.25 S8'
_chemical_formula_weight         2402.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-22 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.014(3)
_cell_length_b                   31.074(6)
_cell_length_c                   21.818(4)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3495
_cell_measurement_theta_min      2.4455
_cell_volume                     9501(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_data_collection       '<i>APEX2</i> (Bruker AXS, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker AXS, 2008)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker AXS 2013c)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            142127
_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         26.373
_diffrn_reflns_theta_min         1.842
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker AXS, 2013b)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4838
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.342
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.164(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2066
_refine_ls_number_reflns         38673
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0750
_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^)+(0.0001P)^2^+141.0506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                35724
_reflns_number_total             38673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04359j2.cif
_cod_data_source_block           jpd501_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037845.cif.
;
_cod_original_formula_sum        'C52.50 H102.75 B6 Cu10 F24 N18.25 S8'
_cod_database_code               7037845
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.487
_shelx_res_checksum              18402