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_7060124
_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
'0.5(C120 H84 Co4 N16 O20), 2(C7.5 H5.58 Br0.42 N)'
_chemical_formula_sum            'C75 H53.16 Br0.84 Co2 N10 O10'
_chemical_formula_weight         1439.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-13
_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                 91.286(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5701(2)
_cell_length_b                   21.0055(5)
_cell_length_c                   15.5936(4)
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    293.2(8)
_cell_measurement_theta_max      72.5160
_cell_measurement_theta_min      4.1990
_cell_volume                     3133.91(13)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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   -110.00 -13.00   1.00    1.00    --  -40.20 -57.00 -30.00   97
  2  \w    -86.00  -6.00   1.00    1.00    --  -40.20 125.00 120.00   80
  3  \w     34.00 112.00   1.00    2.00    --  103.61-125.00-120.00   78
  4  \w     34.00 126.00   1.00    2.00    --  103.61 -61.00   0.00   92
  5  \w     21.00 106.00   1.00    2.00    --  103.61 -94.00 -60.00   85
  6  \w    111.00 145.00   1.00    2.00    --  103.61  77.00   0.00   34
  7  \w     80.00 174.00   1.00    2.00    --  103.61  45.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10050
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.008
_diffrn_reflns_theta_max         66.008
_diffrn_reflns_theta_min         3.531
_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             1473
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00075(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0578P)^2^+2.9550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4566
_reflns_number_total             5433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04478d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7060122--7060125.cif.'
_cod_database_code               7060124
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.520
_shelx_estimated_absorpt_t_min   0.444
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C43-H43
 0.93 with sigma of 0.001
 C44-H43 \\sim H43-C42
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 N6, Br1, C43, C44, C42, C45, C41, C40, C37, C38, C36, C39, C35, C34, C32, C33,
  N31, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: Br1(0.42) C32(0.5) H32(0.5) N31(0.5) C5(0.5) H5(0.5) C33(0.5)
 H33(0.5) N6(0.5) C37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C34(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36(0.5) C40(0.5) C45(0.5) H45(0.5) C44(0.5)
 H44(0.5) C43(0.5) C42(0.5) H42(0.5) C41(0.5) H41(0.5) H43(0.08)
 Fixed Uiso: H43(0.12)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C46(H46), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C23(H23), C25(H25),
  C29(H29), C30(H30), C32(H32), C5(H5), C33(H33), C38(H38), C39(H39), C35(H35),
 C36(H36), C45(H45), C44(H44), C42(H42), C41(H41)
5.c Fitted pentagon refined as free rotating group:
 C32(N31,C5,C33,N6)
5.d Fitted hexagon refined as free rotating group:
 C37(C38,C39,C34,C35,C36), C40(C45,C44,C43,C42,C41)
;
_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
;