Fast photocatalytic degradation of rhodamine B using indium-porphyrin based cationic MOF under visible light irradiation.
Dou, Chang-Xun; Tian, Xu-Ke; Chen, Ying-Jun; Yin, Pei-Pei; Guo, Jia-Hui; Yang, Xiao-Gang; Guo, Yu-Ming; Ma, Lu-Fang; Physical chemistry chemical physics : PCCP 25 (2023) 25139–25145; doi:10.1039/d3cp03255h

data_7247253
_publ_section_title
;
 Fast photocatalytic degradation of rhodamine B using indium-porphyrin
 based cationic MOF under visible light irradiation.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              25139
_journal_page_last               25145
_journal_paper_doi               10.1039/d3cp03255h
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '0.5(C80 H48 In2 N16), N O3'
_chemical_formula_sum            'C40 H0.5 In N9 O3'
_chemical_formula_weight         769.81
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.112(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7675(3)
_cell_length_b                   13.1064(4)
_cell_length_c                   11.8764(4)
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.8180
_cell_volume                     1808.58(10)
_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 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_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    -14.00  24.00   1.00    7.62    --  -13.64 -99.00 -90.00   38
  2  \w    -47.00  22.00   1.00    7.62    --   15.05 -57.00-120.00   69
  3  \w    -38.00  69.00   1.00    7.62    --   15.05   0.00  60.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0238864000
_diffrn_orient_matrix_UB_12      -0.0002510000
_diffrn_orient_matrix_UB_13      0.0586827000
_diffrn_orient_matrix_UB_21      -0.0224471000
_diffrn_orient_matrix_UB_22      -0.0496711000
_diffrn_orient_matrix_UB_23      0.0055298000
_diffrn_orient_matrix_UB_31      0.0515403000
_diffrn_orient_matrix_UB_32      -0.0214766000
_diffrn_orient_matrix_UB_33      -0.0134434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98474
_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            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             753
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0425P)^2^+3.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3114
_reflns_number_total             3802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp03255h2.cif
_cod_data_source_block           t67
_cod_depositor_comments          'Adding full bibliography for 7247253.cif.'
_cod_original_formula_sum        'C40 H0.50 In N9 O3'
_cod_database_code               7247253
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1O1In1
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.844
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N5-O2 = N5-O3
 1.25 with sigma of 0.02
 O2-O3
 2.1 with sigma of 0.02
3. Rigid bond restraints
 N5, O1, O2, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) N5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13),
 C14(H14), C18(H18), C19(H19)
;
_shelx_res_checksum              65984
_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 1.069
_oxdiff_exptl_absorpt_empirical_full_min 0.968