Synthesis and structural characterization of a novel dinuclear complex compound formed by the aerial oxidation of cobalt(ii) having an interligand C‒C σ-bond
Banerjee, Sambuddha; Sen, Soma; Mitra, Samiran; Rizzoli, Corrado; Rosair, Georgina M.; Dalton Transactions  (2008) 1783–1786; doi:10.1039/b718343g

data_7003672
_publ_section_title
;
 Synthesis and structural characterization of a novel dinuclear complex
 compound formed by the aerial oxidation of cobalt(ii) having an
 interligand C--C \s-bond
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1783
_journal_page_last               1786
_journal_paper_doi               10.1039/b718343g
_journal_year                    2008
_chemical_formula_moiety         'C68 H56.50 Co2 N8 O8, 0.25(H2 O)'
_chemical_formula_sum            'C68 H56.5 Co2 N8 O8.25'
_chemical_formula_weight         1235.57
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.784(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2810(13)
_cell_length_b                   19.1585(17)
_cell_length_c                   21.3594(16)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.24
_cell_volume                     6046.2(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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2562
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12422
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0609P)^2^+10.2056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                6475
_reflns_number_total             12422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718343g.txt
_cod_data_source_block           x81869_0m
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C68 H56.50 Co2 N8 O8.25'
_cod_database_code               7003672