Construction of ZnII/CdII-based MOFs containing a tripodal aromatic carboxylate ligand with unequal arms and their fluorescence detection for Cu2+ and Fe3+ cations
Huang, Gui-Mei; Li, Shuang; Ma, Meng-Xia; Li, Shi-Ming; Li, Wen-Qiang; Ni, Qing-Ling; Gui, Liu-Cheng; Wang, Xiu-Jian; CrystEngComm 25 (2023) 1232–1239; doi:10.1039/D3CE00007A

data_7246258
_publ_section_title
;
 Construction of ZnII/CdII-based MOFs containing a tripodal aromatic
 carboxylate ligand with unequal arms and their fluorescence detection for
 Cu2+ and Fe3+ cations
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1232
_journal_page_last               1239
_journal_paper_doi               10.1039/D3CE00007A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C45 H34 N5 O7 Zn1.5'
_chemical_formula_sum            'C45 H34 N5 O7 Zn1.5'
_chemical_formula_weight         854.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7507(2)
_cell_length_b                   20.1161(3)
_cell_length_c                   23.6396(3)
_cell_measurement_reflns_used    12237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3990
_cell_measurement_theta_min      3.7280
_cell_volume                     7939.97(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_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    -55.00  62.00   1.00   50.00    --   17.69 -19.00-120.00  117
  2  \w     39.00  94.00   1.00   50.00    --   17.69 178.00-150.00   55
  3  \w    -42.00  10.00   1.00   50.00    --  -19.65 -77.00  30.00   52
  4  \w    -96.00 -37.00   1.00   50.00    --  -19.65 178.00-120.00   59
  5  \w    -42.00 -17.00   1.00   50.00    --  -19.65 -77.00 150.00   25
  6  \w    -88.00   2.00   1.00   50.00    --  -19.65 -57.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0140099000
_diffrn_orient_matrix_UB_12      -0.0318799000
_diffrn_orient_matrix_UB_13      -0.0089705000
_diffrn_orient_matrix_UB_21      -0.0395793000
_diffrn_orient_matrix_UB_22      0.0093797000
_diffrn_orient_matrix_UB_23      0.0051590000
_diffrn_orient_matrix_UB_31      -0.0063863000
_diffrn_orient_matrix_UB_32      0.0118235000
_diffrn_orient_matrix_UB_33      -0.0282647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31923
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_min         3.291
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       strip
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0399P)^2^+15.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7209
_reflns_number_total             9369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00007a3.cif
_cod_data_source_block           ls-557-zn-bpa_auto
_cod_depositor_comments
'Adding full bibliography for 7246258--7246261.cif.'
_cod_original_formula_sum        'C45 H34 N5 O7 Zn1.50'
_cod_database_code               7246258
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 O(H,H) groups
2. Restrained distances
 Zn01-H00A \\sim Zn01-H00B
 with sigma of 0.02
3.a Free rotating group:
 O007(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01C(H01D,H01E)
3.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C01A(H01C), C01D(H01F),
 C01E(H01G), C01F(H01H), C01G(H01I), C01H(H01J), C01I(H01K), C01J(H01L),
 C01K(H01M), C01L(H01N), C01M(H01O), C01N(H01P)
;
_shelx_res_checksum              33478
_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 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.611