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_4342534
_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
'2(C42 H22 Co Mn2 N6 O16), Mn O6, 2(O2), 16(O)'
_chemical_formula_sum            'C84 H44 Co2 Mn5 N12 O58'
_chemical_formula_weight         2541.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.178(3)
_cell_length_b                   20.967(4)
_cell_length_c                   17.788(4)
_cell_measurement_temperature    298(2)
_cell_volume                     5841(2)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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
_diffrn_reflns_av_R_equivalents  0.1588
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2550
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.461
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.1705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4008
_refine_ls_wR_factor_ref         0.4181
_reflns_number_gt                6676
_reflns_number_total             9919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502772k_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4342532--4342535.cif.'
_cod_original_cell_volume        5840(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342534