Probing the Electronic Structures of [Cu2(μ-XR2)]n+ Diamond Cores as a Function of the Bridging X Atom (X = N or P) and Charge (n= 0, 1, 2)
Seth B. Harkins; Neal P. Mankad; Alexander J. M. Miller; Robert K. Szilagyi; Jonas C. Peters; Journal of the American Chemical Society 130 (2008) 3478–3485; doi:10.1021/ja076537v

data_4107553
_publ_contact_author             'Jonas C. Peters'
_publ_contact_author_email       jcpeters@mit.edu
_publ_section_title
;
 Probing the Electronic Structures of [Cu2(\m-XR2)]n+ Diamond Cores as a
 Function of the Bridging X Atom (X = N or P) and Charge (n= 0, 1, 2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3478
_journal_page_last               3485
_journal_paper_doi               10.1021/ja076537v
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C72 H120 Cl Cu2 F6 N2 P4 Sb'
_chemical_formula_weight         1535.86
_chemical_name_common            {(PNP)Cu}2{SbF6}
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.806(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8951(8)
_cell_length_b                   14.5628(8)
_cell_length_c                   18.0542(10)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      2.24
_cell_volume                     4174.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.688
_diffrn_measured_fraction_theta_max 0.688
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50922
_diffrn_reflns_theta_full        38.16
_diffrn_reflns_theta_max         38.16
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      0
_exptl_crystal_description       blade
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .08
_refine_diff_density_max         3.405
_refine_diff_density_min         -3.759
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.085(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.581
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         26121
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.581
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          4.323
_refine_ls_shift/su_mean         0.262
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                18674
_reflns_number_total             26121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076537v-file001_4.cif
_cod_data_source_block           sbh56
_cod_database_code               4107553