Manganese- and cobalt-based coordination networks as promising heterogeneous catalysts for olefin epoxidation reactions.
Kumar, Girijesh; Kumar, Gulshan; Gupta, Rajeev; Inorganic chemistry 54 (2015) 2603–2615; doi:10.1021/ic502772k

data_4342532
_publ_section_title
;
 Manganese- and cobalt-based coordination networks as promising
 heterogeneous catalysts for olefin epoxidation reactions.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2603
_journal_page_last               2615
_journal_paper_doi               10.1021/ic502772k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C84 H44 Co2 Mn5 N12 O46, 22(O)'
_chemical_formula_sum            'C84 H44 Co2 Mn5 N12 O68'
_chemical_formula_weight         2701.87
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.034(4)
_cell_angle_gamma                98.274(4)
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_cell_length_a                   13.6848(7)
_cell_length_b                   14.5766(8)
_cell_length_c                   15.3761(8)
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_cell_measurement_temperature    298(2)
_cell_volume                     3000.4(3)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'X-calibur S oxford'
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1355
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.195
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_refine_ls_number_parameters     772
_refine_ls_number_reflns         10319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1265P)^2^+4.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                7445
_reflns_number_total             10319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502772k_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4342532--4342535.cif.'
_cod_database_code               4342532