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_7062428
_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         'C39 H30 N2 O5 Zn'
_chemical_formula_sum            'C39 H30 N2 O5 Zn'
_chemical_formula_weight         672.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.867(7)
_cell_angle_beta                 91.850(7)
_cell_angle_gamma                105.456(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1906(8)
_cell_length_b                   9.9930(8)
_cell_length_c                   17.5968(15)
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.4410
_cell_measurement_theta_min      3.4210
_cell_volume                     1523.9(2)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.0802
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.2335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13116
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         2.667
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92005
_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_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0585
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2871
_reflns_number_total             7113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05751d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062426--7062428.cif.'
_cod_database_code               7062428
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,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), C33(H33), C36(H36), C39(H39)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_shelx_res_checksum              48406
_shelx_hkl_checksum              90482
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'