Redox-Active Cobalt(II/III) Metal-Organic Framework for Selective Oxidation of Cyclohexene.
Zhang, Tao; Hu, Yue-Qiao; Han, Tian; Zhai, Yuan-Qi; Zheng, Yan-Zhen; ACS applied materials & interfaces 10 (2018) 15786–15792; doi:10.1021/acsami.7b19323

data_4515397
_publ_section_title
;
 Redox-Active Cobalt(II/III) Metal-Organic Framework for Selective
 Oxidation of Cyclohexene.
;
_journal_issue                   18
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              15786
_journal_page_last               15792
_journal_paper_doi               10.1021/acsami.7b19323
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         '0.5(C84 H48 Co6 N12 O26)'
_chemical_formula_sum            'C42 H24 Co3 N6 O13'
_chemical_formula_weight         997.46
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.929(4)
_cell_length_b                   16.929(4)
_cell_length_c                   15.306(4)
_cell_measurement_reflns_used    7568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.517
_cell_measurement_theta_min      2.405
_cell_volume                     3798.9(16)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omiga scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29218
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.389
_exptl_absorpt_coefficient_mu    0.688
_exptl_crystal_colour            organge
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1291
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_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+1.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1108
_reflns_number_total             1291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b19323_si_002.cif
_cod_data_source_block           mo_zt_20151212_co_0m_sq
_cod_original_cell_volume        3799(2)
_cod_database_code               4515397
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.886
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C6, C7, C8, C9, C11, C12, C13, O3, O4, N5, N10
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C11 \\sim C12 \\sim C13 \\sim O3 \\sim O4
\\sim N5 \\sim N10: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C13(H13)
;
_shelx_res_checksum              45155
_shelx_hkl_checksum              73439
_shelx_fab_checksum              97236
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'