Two novel metal–organic frameworks constructed by pyridinyl-derived and carboxylate mixed ligands for photocatalytic dye degradation
Ma, Chixiao; Zhang, Junyong; Xu, Hao; Zeng, Xianghua; Gong, Chunhua; Xie, Jingli; New Journal of Chemistry 47 (2023) 11408–11413; doi:10.1039/D2NJ05751D

data_7062426
_publ_section_title
;
 Two novel metal--organic frameworks constructed by pyridinyl-derived and
 carboxylate mixed ligands for photocatalytic dye degradation
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11408
_journal_page_last               11413
_journal_paper_doi               10.1039/D2NJ05751D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C30 H24 N2 O'
_chemical_formula_sum            'C30 H24 N2 O'
_chemical_formula_weight         428.51
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.023(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3942(4)
_cell_length_b                   8.7315(4)
_cell_length_c                   24.6346(10)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    296
_cell_measurement_theta_max      71.9520
_cell_measurement_theta_min      3.6400
_cell_volume                     2194.51(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_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     47.00  76.00   1.00   19.50    --   36.83 -99.00  30.00   29
  2  \w     42.00  69.00   1.00   19.50    --   36.83  77.00 150.00   27
  3  \w    -35.00  66.00   1.00   19.50    --   36.83 -19.00  60.00  101
  4  \w     57.00 106.00   1.00   19.50    --   36.83 178.00  60.00   49
  5  \w      3.00  43.00   1.00   19.50    --   36.83 -99.00  30.00   40
  6  \w     -4.00  26.00   1.00   19.50    --   36.83 -57.00  30.00   30
  7  \w     25.00  61.00   1.00   19.50    --   36.83  38.00-120.00   36
  8  \w     76.00 105.00   1.00   19.50    --   36.83 178.00-150.00   29
  9  \w     50.00  76.00   1.00   52.50    --  108.00 -95.00-180.00   26
 10  \w     88.00 161.00   1.00   52.50    --  108.00  30.00-180.00   73
 11  \w     64.00 109.00   1.00   52.50    --  108.00 -95.00 120.00   45
 12  \w     99.00 175.00   1.00   52.50    --  108.00  45.00  90.00   76
 13  \w     89.00 127.00   1.00   52.50    --  108.00 -30.00   0.00   38
 14  \w     38.00 129.00   1.00   52.50    --  108.00 -30.00 -90.00   91
 15  \w     42.00  68.00   1.00   52.50    --  108.00 -30.00   0.00   26
 16  \w     59.00 120.00   1.00   52.50    --  108.00 -61.00  30.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1027298000
_diffrn_orient_matrix_UB_12      -0.1141096000
_diffrn_orient_matrix_UB_13      -0.0298190000
_diffrn_orient_matrix_UB_21      -0.0730082000
_diffrn_orient_matrix_UB_22      0.0077476000
_diffrn_orient_matrix_UB_23      0.0488002000
_diffrn_orient_matrix_UB_31      -0.0830415000
_diffrn_orient_matrix_UB_32      0.1343684000
_diffrn_orient_matrix_UB_33      -0.0281283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7733
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.260
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0609P)^2^+0.0570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2857
_reflns_number_total             4239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05751d2.cif
_cod_data_source_block           L
_cod_depositor_comments
'Adding full bibliography for 7062426--7062428.cif.'
_cod_database_code               7062426
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.919
_reflns_odcompleteness_completeness 99.67
_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:
 C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30)
;
_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 1.137
_oxdiff_exptl_absorpt_empirical_full_min 0.905