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_7060123
_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(C96 H60 Mn4 N8 O20)'
_chemical_formula_sum            'C48 H30 Mn2 N4 O10'
_chemical_formula_weight         932.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_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                 94.791(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0573(5)
_cell_length_b                   9.4584(5)
_cell_length_c                   21.6947(11)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      71.9610
_cell_measurement_theta_min      4.6890
_cell_volume                     2056.52(18)
_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_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    -71.00  -8.00   1.00    1.20    --  -40.08 125.00  60.00   63
  2  \w    -57.00  32.00   1.00    1.20    --  -40.08  38.00 -30.00   89
  3  \w     30.00  93.00   1.00    1.20    --   40.08-125.00 -30.00   63
  4  \w     44.00 106.00   1.00    3.00    --  103.61 -94.00  90.00   62
  5  \w    104.00 177.00   1.00    3.00    --  103.61  77.00-150.00   73
  6  \w     53.00 113.00   1.00    3.00    --  103.61 -45.00 120.00   60
  7  \w     31.00 111.00   1.00    3.00    --  103.61 -45.00 -60.00   80
  8  \w     82.00 171.00   1.00    3.00    --  103.61  30.00-180.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0688514000
_diffrn_orient_matrix_UB_12      0.1320812000
_diffrn_orient_matrix_UB_13      -0.0240518000
_diffrn_orient_matrix_UB_21      -0.0532733000
_diffrn_orient_matrix_UB_22      -0.0375048000
_diffrn_orient_matrix_UB_23      -0.0665630000
_diffrn_orient_matrix_UB_31      -0.1267231000
_diffrn_orient_matrix_UB_32      0.0877741000
_diffrn_orient_matrix_UB_33      0.0077988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6464
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.989
_diffrn_reflns_theta_max         65.989
_diffrn_reflns_theta_min         4.090
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50149
_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_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
TITL exp_37881_a.res in P2/n
CELL   10.0573    9.4584   21.6947     90.00     94.79     90.00
SPGR P2/n
C101 0.780 0.098 0.316 !       5.28 eA-3
C102 0.750 0.281 0.247 !       0.50 eA-3
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0442P)^2^+0.3687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3043
_reflns_number_total             3573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04478d2.cif
_cod_data_source_block           4_sq
_cod_depositor_comments
'Adding full bibliography for 7060122--7060125.cif.'
_cod_database_code               7060123
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.579
_diffrn_oxdiff_digest_frames
;
01afd02ba64a644f52ed3fa2d9204bae030003278fa
;
_diffrn_oxdiff_digest_hkl
;
01e9ff8275c3e167e9c3c09cc39c73baf81f3c
;
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15),
 C17(H17), C19(H19), C23(H23), C24(H24)
;
_platon_squeeze_void_probe_radius 1.20
_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 3.722
_oxdiff_exptl_absorpt_empirical_full_min 0.612