Co(II)-MOF: A Highly Efficient Organic Oxidation Catalyst with Open Metal Sites.
Wang, Jian-Cheng; Ding, Feng-Wen; Ma, Jian-Ping; Liu, Qi-Kui; Cheng, Jun-Yan; Dong, Yu-Bin; Inorganic chemistry 54 (2015) 10865–10872; doi:10.1021/acs.inorgchem.5b01938

data_4346682
_publ_section_title
;
 Co(II)-MOF: A Highly Efficient Organic Oxidation Catalyst with Open Metal
 Sites.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10865
_journal_page_last               10872
_journal_paper_doi               10.1021/acs.inorgchem.5b01938
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C50 H39 Co3 N4 O13'
_chemical_formula_weight         1080.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.388(6)
_cell_angle_beta                 76.659(5)
_cell_angle_gamma                83.048(6)
_cell_formula_units_Z            2
_cell_length_a                   11.5784(7)
_cell_length_b                   15.3081(12)
_cell_length_c                   19.2580(11)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.8020
_cell_measurement_theta_min      5.0660
_cell_volume                     3125.0(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_sigmaI/netI    0.1652
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20487
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  1.5000
_diffrn_standards_number         21589
_exptl_absorpt_coefficient_mu    6.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.0700
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         11117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                6835
_reflns_number_total             11117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01938_si_004.cif
_cod_data_source_block           exp_1050
_cod_database_code               4346682