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_7242795
_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         'C47 H32 Cd N4 O5'
_chemical_formula_sum            'C47 H32 Cd N4 O5'
_chemical_formula_weight         845.16
_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             2016-04-04
_audit_creation_method
;
Olex2 1.2-beta
(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                 98.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.885(3)
_cell_length_b                   32.905(8)
_cell_length_c                   10.927(3)
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.148
_cell_measurement_theta_min      2.256
_cell_volume                     4224.0(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28900
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.665
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1146P)^2^+17.5984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5517
_reflns_number_total             7050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra00726b2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        4224.1(19)
_cod_database_code               7242795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C44-C43
 1.38 with sigma of 0.02
3. Rigid bond restraints
 N4, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O5 \\sim C28: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(H41)=Sof(O3A)=1-FVAR(1)
 Sof(H44)=Sof(O3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C41(H41)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
  C60(H60)
;
_shelx_res_checksum              28787
_shelx_fab_checksum              26629
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'