A Copper(I) Homocubane Collapses to a Tetracapped Tetrahedron Upon Hydride Insertion
Ping-Kuei Liao; Kuan-Guan Liu; Ching-Shiang Fang; C. W. Liu; John P. Fackler; Ying-Yann Wu; Inorganic Chemistry 50 (2011) 8410–8417; doi:10.1021/ic2009896

data_4326084
_publ_section_title
;
 A Copper(I) Homocubane Collapses to a Tetracapped Tetrahedron Upon
 Hydride Insertion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8410
_journal_page_last               8417
_journal_paper_doi               10.1021/ic2009896
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C210.5 H367 Ag16 Cl N34 O0.5 S24'
_chemical_formula_weight         5913.19
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.090(3)
_cell_angle_beta                 73.629(3)
_cell_angle_gamma                75.597(3)
_cell_formula_units_Z            1
_cell_length_a                   17.156(2)
_cell_length_b                   17.168(2)
_cell_length_c                   24.973(3)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.31
_cell_volume                     6719.6(14)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59341
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.7839
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.375
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2559
_refine_ls_number_reflns         42635
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+11.2945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                38274
_reflns_number_total             42635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009896_si_001_2.cif
_cod_data_source_block           2H
_cod_original_cell_volume        6719.9(14)
_cod_original_formula_sum        'C210.5 H367 Ag16 Cl N34 O.5 S24'
_cod_database_code               4326084