Cobalt Complexes Appended withp- andm-Carboxylates: Two Unique {Co3±Cd2+} Networks and Their Regioselective and Size-Selective Heterogeneous Catalysis
Girijesh Kumar; Rajeev Gupta; Inorganic Chemistry 51 (2012) 5497–5499; doi:10.1021/ic202594s

data_4329173
_publ_contact_author_address
;Deprtment of chemistry, University of Delhi
Delhi- 110007
INDIA
;
_publ_contact_author_email       rgupta@chemistry.du.ac.in
_publ_contact_author_fax         '+91-11-27666605 '
_publ_contact_author_name        'Dr. Rajeev Gupta'
_publ_contact_author_phone       '+91-11-27666646 '
_publ_section_title
;
 Cobalt Complexes Appended withp- andm-Carboxylates: Two Unique
 {Co3+-Cd2+} Networks and Their Regioselective and Size-Selective
 Heterogeneous Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5497
_journal_page_last               5499
_journal_paper_doi               10.1021/ic202594s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C42 H38 Cd3 Co N6 O22, C42 H32 Cd2 Co N6 O17, 3(H2 O), 7(O)'
_chemical_formula_sum            'C84 H76 Cd5 Co2 N12 O49'
_chemical_formula_weight         2717.43
_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                90.000(5)
_cell_angle_beta                 91.837(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.154(5)
_cell_length_b                   39.417(5)
_cell_length_c                   19.290(5)
_cell_measurement_reflns_used    5444
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3351
_cell_measurement_theta_min      3.0068
_cell_volume                     9997(5)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'Xcalibur, Sapphire3'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford 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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0149(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         17362
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.7140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                13261
_reflns_number_total             17362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202594s_si_002_2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4329173