Cobalt Coordination Induced Functionalized Molecular Clefts: Isolation of {CoIII-ZnII} Heterometallic Complexes and Their Applications in Beckmann Rearrangement Reactions
Anurag Mishra; Afsar Ali; Shailesh Upreti; Rajeev Gupta; Inorganic Chemistry 47 (2008) 154–161; doi:10.1021/ic7016424

data_4304184
_publ_contact_author_address
;
Department of Chemistry 
University of Delhi
Delhi - 110 007
INDIA
;
_publ_contact_author_email       'rgupta@chemistry.du.ac.in '
_publ_contact_author_fax         '91 11 2766 6605'
_publ_contact_author_name        'Dr. Rajeev Gupta'
_publ_contact_author_phone       '91 11 2666 7624'
_publ_section_title
;
Cobalt Coordination Induced Functionalized Molecular Clefts: Isolation of
{CoIII-ZnII} Heterometallic Complexes and Their Applications in Beckmann
Rearrangement Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              154
_journal_page_last               161
_journal_paper_doi               10.1021/ic7016424
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C38 H31 Cl3 Co N11 O5 Zn2, 2(C4 H9 N O)'
_chemical_formula_sum            'C46 H49 Cl3 Co N13 O7 Zn2'
_chemical_formula_weight         1192.04
_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                 108.498(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.608(4)
_cell_length_b                   18.924(5)
_cell_length_c                   16.472(4)
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.31
_cell_volume                     5205(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1694P)^2^+14.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                4236
_reflns_number_total             9165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7016424-file005_4.cif
_cod_data_source_block           Complex4
_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_formula_sum        'C46 H49 Cl3 Co N13 O7 Zn2 '
_cod_database_code               4304184