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_4112281
_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_moiety         'C20 H26 Cl Cu N S2'
_chemical_formula_sum            'C20 H26 Cl Cu N S2'
_chemical_formula_weight         443.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0807(13)
_cell_length_b                   12.3173(10)
_cell_length_c                   19.5782(15)
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      27.888
_cell_measurement_theta_min      2.288
_cell_volume                     4119.0(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      96(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24577
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .19
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0381
_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          0.0694
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                3390
_reflns_number_total             4901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037364msi20031204_074101_3.cif
_cod_data_source_block           4
_cod_database_code               4112281