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_4107552
_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_moiety         '[C72H120Cu2N2P4][SbF6][SbF6], 2 CH2Cl2'
_chemical_formula_sum            'C74 H124 Cl4 Cu2 F12 N2 P4 Sb2'
_chemical_formula_weight         1906.01
_chemical_name_common            '[{(PNP2)Cu}2][SbF6]2, 2 CH2Cl2'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 90.717(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.101(3)
_cell_length_b                   21.849(3)
_cell_length_c                   20.734(5)
_cell_measurement_reflns_used    6642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.758
_cell_measurement_theta_min      2.411
_cell_volume                     8652(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            84699
_diffrn_reflns_theta_full        42.05
_diffrn_reflns_theta_max         42.05
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Sheldrick, G M. (1996). SADABS. '
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       'rough block'
_exptl_crystal_F_000             3912
_exptl_crystal_recrystallization_method 'petroleum ether/dichloromethane'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         41600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_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          0.0963
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                25949
_reflns_number_total             41600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076537v-file001_3.cif
_cod_data_source_block           sbh55sad
_cod_original_cell_volume        8653(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4107552