Efficient pollutant degradation by peroxymonosulfate activated by a Co/Mn metal-organic framework.
Li, Ya; Wang, Chong-Chen; Wang, Fu-Xue; Liu, Xing-Yuan; Wang, Peng; Wang, Fei; Sun, Mingyi; Yu, Baoyi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5266–5273; doi:10.1039/d4dt00161c

data_7715164
_publ_section_title
;
 Efficient pollutant degradation by peroxymonosulfate activated by a Co/Mn
 metal-organic framework.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5266
_journal_page_last               5273
_journal_paper_doi               10.1039/d4dt00161c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C4 H6 Co0.56 Mn0.44 O6'
_chemical_formula_sum            'C4 H6 Co0.56 Mn0.44 O6'
_chemical_formula_weight         207.26
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2024-01-06 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   14.4552(7)
_cell_length_b                   14.4552(7)
_cell_length_c                   14.8584(9)
_cell_measurement_reflns_used    1914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2990
_cell_measurement_theta_min      2.8060
_cell_volume                     2688.8(2)
_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 0.9748
_diffrn_measured_fraction_theta_max 0.9223
_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     11.00 110.00   0.50    2.70    --   20.00  54.00 150.00  198
  2  \w    -71.00 -44.00   0.50    2.70    --   20.00  54.00  60.00   54
  3  \w    -35.00 -10.00   0.50    2.70    --   20.00  54.00  60.00   50
  4  \w     -7.00 110.00   0.50    2.70    --   20.00  54.00  60.00  234
;
_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      0.0558311000
_diffrn_orient_matrix_UB_12      0.0196054000
_diffrn_orient_matrix_UB_13      0.0009206000
_diffrn_orient_matrix_UB_21      0.0089512000
_diffrn_orient_matrix_UB_22      0.0511841000
_diffrn_orient_matrix_UB_23      0.0125077000
_diffrn_orient_matrix_UB_31      -0.0035429000
_diffrn_orient_matrix_UB_32      -0.0142230000
_diffrn_orient_matrix_UB_33      0.0460847000
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4275
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.451
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61827
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_description       block
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0369P)^2^+5.9968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1429
_reflns_number_total             1686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00161c2.cif
_cod_data_source_block           exp_242
_cod_depositor_comments          'Adding full bibliography for 7715164.cif.'
_cod_original_cell_volume        2688.8(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7715164
_chemical_oxdiff_formula         'Mn Co Cl O C H'
_diffrn_oxdiff_digest_frames
;
014ef90d7ed91d0eb8d15541663d282a77000263d04
;
_diffrn_oxdiff_digest_hkl
;
010668f13d7900cfbedc2e145a0931a84962c6
;
_reflns_odcompleteness_completeness 97.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Mn1) = Uanis(Co1)
3. Others
 Fixed Sof: Mn1(0.44) Co1(0.56)
4.a Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C3(H3), C2(H2)
;
_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.876