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_4346681
_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            'C49.5 H38 Co3 N4 O13'
_chemical_formula_weight         1073.63
_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                70.394(4)
_cell_angle_beta                 76.587(3)
_cell_angle_gamma                82.732(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5791(4)
_cell_length_b                   15.2623(6)
_cell_length_c                   19.2483(9)
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.5630
_cell_measurement_theta_min      4.9660
_cell_volume                     3112.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_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)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21088
_diffrn_reflns_theta_full        70.99
_diffrn_reflns_theta_max         70.99
_diffrn_reflns_theta_min         3.08
_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  2.5000
_diffrn_standards_number         21385
_exptl_absorpt_coefficient_mu    6.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         11720
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                8155
_reflns_number_total             11720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01938_si_002.cif
_cod_data_source_block           exp_1011_1_100_00
_cod_original_formula_sum        'C49.50 H38 Co3 N4 O13'
_cod_database_code               4346681