A Cobalt(II) Cryptate of a Heteroditopic Cryptand L as an Efficient Oxygenation Catalyst of Organic Substrates Using Molecular Oxygen and 2-Methylpropanal
Dillip K. Chand; Parimal K. Bharadwaj; Inorganic Chemistry 36 (1997) 5658–5660; doi:10.1021/ic970306f

data_4323699
_publ_contact_author
;
     P. K. Bharadwaj 
     Indian Institute of Technology Kanpur 
     Department of Chemistry 
     208016, India 
     Kanpur 
     India 
;
_publ_contact_author_email       pkb@iitk.ernet.in
_publ_contact_author_fax         +91-0512-590007
_publ_contact_author_phone       +91-0512-257340
_publ_section_title
;
 A Cobalt(II) Cryptate of a Heteroditopic Cryptand L as an Efficient
 Oxygenation Catalyst of Organic Substrates Using Molecular Oxygen and
 2-Methylpropanal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5658
_journal_page_last               5660
_journal_paper_doi               10.1021/ic970306f
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'Synthesized in the laboratory'
_chemical_formula_analytical     'C40 H47 N9 O10 S Co'
_chemical_formula_moiety         'Co C34 H45 N6 O3 S 1+, C6 H2 N3 O7 1-'
_chemical_formula_structural     '( Co (C33 H45 N5 O3) (NCS) ) (C6 H2 N3 O7)'
_chemical_formula_sum            'C40 H47 Co N9 O10 S'
_chemical_formula_weight         904.866
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             97-00-05
_audit_creation_method           from_xtal_archive_file_using_CIFIO
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_cell_angle_beta                 93.84(2)
_cell_angle_gamma                90.00000
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_cell_length_b                   10.415(2)
_cell_length_c                   17.204(4)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      10.2
_cell_volume                     8486(3)
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_diffrn_measurement_method       'theta - 2theta'
_diffrn_radiation_detector       'proportional counter'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_reduction_process No_monochr_Lp_applied
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_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  3600
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_exptl_absorpt_coefficient_mu    0.52/mm
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_refine_ls_extinction_coef       0(1083)
_refine_ls_extinction_expression No
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_all   7.848
_refine_ls_goodness_of_fit_obs   5.831
_refine_ls_hydrogen_treatment    No
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .114
_refine_ls_R_factor_obs          .072
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'counting statistics'
_refine_ls_wR_factor_all         .091
_refine_ls_wR_factor_obs         .069
_reflns_d_resolution_high        .842
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_reflns_limit_h_max              18
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_reflns_limit_k_min              0
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_reflns_limit_l_min              -20
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_reflns_number_total             3479
_reflns_observed_criterion       refl_observed_if_F____>_.000_sigma(F___)
_cod_data_source_file            ic970306f.cif
_cod_data_source_block           dc5
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_formula_sum        'C40 H47 N9 O10 S Co'
_cod_database_code               4323699