Non-innocent ligand behaviour of a bimetallic Cu complex employing a bridging catecholate.
Dunn, Tim J.; Chiang, Linus; Ramogida, Caterina F.; Webb, Michael I.; Savard, Didier; Sakaguchi, Miyuki; Ogura, Takashi; Shimazaki, Yuichi; Storr, Tim; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7905–7914; doi:10.1039/c2dt30444a

data_7019468
_publ_section_title
;
 Non-innocent ligand behaviour of a bimetallic Cu complex employing a
 bridging catecholate.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7905
_journal_page_last               7914
_journal_paper_doi               10.1039/c2dt30444a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C59 H90 Cu2 N4 O4'
_chemical_formula_weight         1046.43
_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                71.939(4)
_cell_angle_beta                 71.130(4)
_cell_angle_gamma                85.922(4)
_cell_formula_units_Z            2
_cell_length_a                   13.2468(12)
_cell_length_b                   15.1120(14)
_cell_length_c                   15.5449(14)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.50
_cell_volume                     2798.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45523
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          o.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         12299
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+3.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                9416
_reflns_number_total             12299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30444a.txt
_cod_data_source_block           ts002_0m
_cod_original_cell_volume        2798.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019468