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_4107551
_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         'C72 H120 Cu2 N2 P4, (C4 H8 O)2'
_chemical_formula_sum            'C80 H136 Cu2 N2 O2 P4'
_chemical_formula_weight         1408.87
_chemical_name_common            {(PNP-2)Cu}2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.816(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.078(2)
_cell_length_b                   18.2536(18)
_cell_length_c                   19.151(2)
_cell_measurement_reflns_used    5188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.23
_cell_volume                     8039.0(13)
_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 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_sigmaI/netI    0.2069
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49132
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_recrystallization_method 'petroleum ether evaporation'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         18310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                7961
_reflns_number_total             18310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076537v-file001_2.cif
_cod_data_source_block           c:\data\xray\sbh52\sbh52
_cod_original_cell_volume        8039.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107551