Selective fluorescent sensing of LMOFs constructed from tri(4-pyridylphenyl)amine ligand
Ni, Jian-Ling; Liang, Yu; Shao, Juan-Juan; Li, Jun-Feng; Zhou, Ze-Yu; Wang, Fang-Ming; Chen, Li-Zhuang; RSC Advances 11 (2021) 16989–16995; doi:10.1039/D1RA00726B

data_7242796
_publ_section_title
;
 Selective fluorescent sensing of LMOFs constructed from
 tri(4-pyridylphenyl)amine ligand
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              16989
_journal_page_last               16995
_journal_paper_doi               10.1039/D1RA00726B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C61 H40 N4 O8 Zn2'
_chemical_formula_sum            'C61 H40 N4 O8 Zn2'
_chemical_formula_weight         1087.71
_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
_audit_creation_date             2016-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-07-18 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.818(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.040(5)
_cell_length_b                   27.239(17)
_cell_length_c                   25.707(16)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.329
_cell_measurement_theta_min      2.189
_cell_volume                     5578(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.091
_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     676
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0635P)^2^+11.5216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9851
_reflns_number_total             12649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra00726b2.cif
_cod_data_source_block           zzy_4_bpdc_293k_0m_sq
_cod_original_cell_volume        5577(6)
_cod_database_code               7242796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C18(H18), C20(H20), C28(H28), C35(H35), C36(H36), C37(H37),
 C38(H38), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C49(H49), C52(H52),
  C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
 C64(H64), C66(H66), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C76(H76),
  C77(H77), C81(H81), C84(H84), C86(H86), C9(H9), C11(H11), C12(H12), C13(H13),
 C7(H7), C8(H8)
;
_shelx_res_checksum              25931
_shelx_fab_checksum              31891
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'