Dinuclear cobalt(ii) and cobalt(iii) complexes of bis-bidentate napthoquinone ligands.
Mulyana, Yanyan; Alley, Kerwyn G.; Davies, Kristian M.; Abrahams, Brendan F.; Moubaraki, Boujemaa; Murray, Keith S.; Boskovic, Colette; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2499–2511; doi:10.1039/c3dt52811a

data_7028758
_publ_section_title
;
 Dinuclear cobalt(ii) and cobalt(iii) complexes of bis-bidentate
 napthoquinone ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2499
_journal_page_last               2511
_journal_paper_doi               10.1039/c3dt52811a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C64 H60 Cl2 Co2 N10 O15'
_chemical_formula_weight         1397.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            4
_cell_length_a                   8.8275(4)
_cell_length_b                   37.7023(17)
_cell_length_c                   18.6602(9)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      61.4222
_cell_measurement_theta_min      3.3298
_cell_volume                     6210.4(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    Crystalmaker
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8076
_diffrn_reflns_theta_full        61.51
_diffrn_reflns_theta_max         61.51
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    5.613
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.2011
_exptl_crystal_size_mid          0.0992
_exptl_crystal_size_min          0.0193
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0915
_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^)+(0.0900P)^2^+46.8527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                3544
_reflns_number_total             4579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52811a.txt
_cod_data_source_block           Compound_3
_cod_database_code               7028758