Four structural diversity MOF-photocatalysts readily prepared for the degradation of the methyl violet dye under UV-visible light
Lu, Lu; Wang, Jun; Shi, Chuncheng; Sun, Yanchun; Wu, Weiping; Pan, Ying; Muddassir, Mohd.; New Journal of Chemistry 45 (2021) 551–560; doi:10.1039/D0NJ04478D

data_7060125
_publ_section_title
;
 Four structural diversity MOF-photocatalysts readily prepared for the
 degradation of the methyl violet dye under UV-visible light
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              551
_journal_page_last               560
_journal_paper_doi               10.1039/D0NJ04478D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C23 H20 Co N5 O7, H2 O'
_chemical_formula_sum            'C23 H22 Co N5 O8'
_chemical_formula_weight         555.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.010(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7545(7)
_cell_length_b                   17.5971(16)
_cell_length_c                   17.4176(15)
_cell_measurement_reflns_used    3541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.128
_cell_measurement_theta_min      2.595
_cell_volume                     2370.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (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    'ShelXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.686
_diffrn_reflns_theta_min         2.344
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0878 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.8447. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0365P)^2^+0.9480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4086
_reflns_number_total             5408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04478d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060122--7060125.cif.'
_cod_database_code               7060125
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of O7, {H6A,H6B} of O6, All C(H,H) groups
 At 1.5 times of:
  {H8A,H8B} of O8
2. Restrained distances
 H6B-O6 = H6A-O6
 0.82 with sigma of 0.02
 H6B-H6A
 1.25 with sigma of 0.02
 H7A-O7 = H7B-O7
 0.82 with sigma of 0.02
 H7A-H7B
 1.25 with sigma of 0.02
 O4_$1-H8B
 2.35 with sigma of 0.02
3.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B)
3.b Free rotating group:
 O8(H8A,H8B)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C13(H13), C3(H3), C23(H23), C22(H22), C20(H20), C5(H5),
 C17(H17), C11(H11), C15(H15), C12(H12), C21(H21), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'