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_4338649
_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         'C38 H34 Co Hg2 N13 O15 S2'
_chemical_formula_sum            'C38 H34 Co Hg2 N13 O15 S2'
_chemical_formula_weight         1437.03
_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                   19.2666(19)
_cell_length_b                   19.0545(18)
_cell_length_c                   25.546(3)
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.22
_cell_volume                     9378.3(17)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            100441
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    7.052
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5536.0
_exptl_crystal_size_max          0.213
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8724
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_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+1.0413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                7593
_reflns_number_total             8724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900223f_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        9378.4(17)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4338649