Amido-Bridged Cu2N2 Diamond Cores that Minimize Structural Reorganization and Facilitate Reversible Redox Behavior between a Cu1Cu1 and a Class III Delocalized Cu1.5Cu1.5 Species
Seth B. Harkins; Jonas C. Peters; Journal of the American Chemical Society 126 (2004) 2885–2893; doi:10.1021/ja037364m

data_4112280
_publ_section_title
;
 Amido-Bridged Cu2N2 Diamond Cores that Minimize Structural Reorganization
 and Facilitate Reversible Redox Behavior between a Cu1Cu1 and a Class III
 Delocalized Cu1.5Cu1.5 Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2885
_journal_page_last               2893
_journal_paper_doi               10.1021/ja037364m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C74 H69 B Cu2 F24 N2 O0.5 S4'
_chemical_formula_weight         1716.478
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.2340(10)
_cell_angle_beta                 83.2220(10)
_cell_angle_gamma                85.6030(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3179(8)
_cell_length_b                   19.3779(14)
_cell_length_c                   19.9116(15)
_cell_measurement_reflns_used    7200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.19
_cell_volume                     3800.4(5)
_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 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79590
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      0
_exptl_crystal_description       blades
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.580
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         17675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.580
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                13258
_reflns_number_total             17675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037364msi20031204_074101_2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C74 H69 B Cu2 F24 N2 O0.50 S4'
_cod_database_code               4112280