Electron Transfer from Hexameric Copper Hydrides
Michael S. Eberhart; Jack R. Norton; Ashley Zuzek; Wesley Sattler; Serge Ruccolo; Journal of the American Chemical Society 135 (2013) 17262–17265; doi:10.1021/ja408925m

data_4121166
_publ_section_title
;
 Electron Transfer from Hexameric Copper Hydrides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17262
_journal_page_last               17265
_journal_paper_doi               10.1021/ja408925m
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C120 H108 Cu6 P6'
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_cell_angle_beta                 91.781(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   25.327(3)
_cell_length_c                   20.917(2)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.17
_cell_volume                     10229.1(19)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.796
_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  0.2086
_diffrn_reflns_av_sigmaI/netI    0.2227
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.7715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs-2008/2
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0810
_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^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408925m_si_005.cif
_cod_data_source_block           meta5
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