Cobalt Complex as Building Blocks: Synthesis, Characterization, and Catalytic Applications of {Cd2±-Co3±-Cd2+} and {Hg2±-Co3±-Hg2+} Heterobimetallic Complexes
Mishra, Anurag; Ali, Afsar; Upreti, Shailesh; Whittingham, M. Stanley; Gupta, Rajeev; Inorganic chemistry 48 (2009) 5234–5243; doi:10.1021/ic900223f

data_4338650
_publ_section_title
;
 Cobalt Complex as Building Blocks: Synthesis, Characterization, and
 Catalytic Applications of {Cd2+--Co3+--Cd2+} and {Hg2+--Co3+--Hg2+}
 Heterobimetallic Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5234
_journal_page_last               5243
_journal_paper_doi               10.1021/ic900223f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '3(C40 H36 Cd2 Co N15 O15), 8(O)'
_chemical_formula_sum            'C120 H108 Cd6 Co3 N45 O53'
_chemical_formula_weight         3879.77
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.933(1)
_cell_angle_beta                 110.933(1)
_cell_angle_gamma                110.933(1)
_cell_formula_units_Z            2
_cell_length_a                   22.953(2)
_cell_length_b                   22.953(2)
_cell_length_c                   22.953(2)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.48
_cell_volume                     8769.0(13)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97426
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.187
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10894
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+2.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                8060
_reflns_number_total             10894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900223f_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4338650