A micron-sized Co-MOF sheet to active peroxymonosulfate for efficient organic pollutant degradation
Wang, Fu-Xue; Zhang, Zi-Chen; Yi, Xiao-Hong; Wang, Chong-Chen; Wang, Peng; Wang, Chao-Yang; Yu, Bao Yi; CrystEngComm  (2022) –; doi:10.1039/D2CE00791F

data_7245163
_publ_section_title
;
 A micron-sized Co-MOF sheet to active peroxymonosulfate for efficient
 organic pollutant degradation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00791F
_journal_year                    2022
_chemical_formula_moiety         'C19 H20 Co N2 O7'
_chemical_formula_sum            'C19 H20 Co N2 O7'
_chemical_formula_weight         447.30
_chemical_name_systematic        BUC-92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2bxyrz
_audit_creation_date             2022-02-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2022-05-15 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0404(8)
_cell_length_b                   9.9260(7)
_cell_length_c                   38.902(3)
_cell_measurement_reflns_used    3646
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      25.2110
_cell_measurement_theta_min      2.3430
_cell_volume                     3877.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9867
_diffrn_measured_fraction_theta_max 0.9290
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -74.00  -7.00   0.50    2.29    --   20.00  54.00 -60.00  134
  2  \w     -2.00  41.00   0.50    2.29    --   20.00  54.00 -60.00   86
  3  \w     46.00  71.00   0.50    2.29    --   20.00  54.00 -60.00   50
  4  \w    -36.00 -11.00   0.50    2.29    --   20.00  54.00-180.00   50
  5  \w     25.00  73.00   0.50    2.29    --   20.00  54.00-180.00   96
  6  \w    -41.00  19.00   0.50    2.29    --   20.00  54.00-120.00  120
  7  \w     48.00  73.00   0.50    2.29    --   20.00  54.00-120.00   50
  8  \w    -72.00 -34.50   0.50    2.29    --   20.00  54.00  90.00   75
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0474781000
_diffrn_orient_matrix_UB_12      -0.0470763000
_diffrn_orient_matrix_UB_13      0.0061888000
_diffrn_orient_matrix_UB_21      -0.0027868000
_diffrn_orient_matrix_UB_22      -0.0350302000
_diffrn_orient_matrix_UB_23      -0.0158678000
_diffrn_orient_matrix_UB_31      0.0522659000
_diffrn_orient_matrix_UB_32      0.0408616000
_diffrn_orient_matrix_UB_33      -0.0064634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            20555
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            PINK
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       'micro-sized sheet'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+8.8733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3288
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00791f2.cif
_cod_data_source_block           exp_105
_cod_database_code               7245163
_chemical_oxdiff_formula         'Co Cl O N C H'
_diffrn_oxdiff_digest_frames
;
01189e55f163d475193287a936cef8019d0002640d0
;
_diffrn_oxdiff_digest_hkl
;
01d2d3425bf2028bbbd48e1268ebcde74f6948
;
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
2.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.695