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_4326083
_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            'C211 H368 Cu16 N34 O S24'
_chemical_formula_weight         5183.47
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 73.921(2)
_cell_angle_gamma                76.239(2)
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_cell_length_b                   16.9808(18)
_cell_length_c                   24.707(3)
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_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.49
_cell_volume                     6508.0(13)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       20
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_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.5487
_exptl_absorpt_correction_T_min  0.2416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prism
_exptl_crystal_F_000             2722
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         1.026
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0613
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                38004
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009896_si_001_1.cif
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