Multifrequency EPR Studies of [Cu1.5Cu1.5]+ for Cu2(μ-NR2)2 and Cu2(μ-PR2)2 Diamond Cores
Neal P. Mankad; Seth B. Harkins; William E. Antholine; Jonas C. Peters; Inorganic Chemistry 48 (2009) 7026–7032; doi:10.1021/ic801864z

data_4302808
_publ_section_title
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Multifrequency EPR Studies of [Cu1.5Cu1.5]+ for Cu2(\m-NR2)2 and
Cu2(\m-PR2)2 Diamond Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7026
_journal_page_last               7032
_journal_paper_doi               10.1021/ic801864z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '[C56H88BCu2N2P4][BC32H12F24]'
_chemical_formula_sum            'C88 H100 B Cu2 F24 N2 P4'
_chemical_formula_weight         1903.47
_chemical_name_common            '[{(PNP)Cu}2][BArF-24]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1306(12)
_cell_length_b                   16.4994(9)
_cell_length_c                   25.8125(15)
_cell_measurement_reflns_used    7695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.20
_cell_volume                     8994.0(9)
_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      293(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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            149184
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.797
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         30309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0683
_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^)+(0.1278P)^2^+12.5436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                17186
_reflns_number_total             30309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801864z_si_001.cif
_cod_data_source_block           sbh50
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4302808