Fluorescence sensing of nitro-aromatics by Zn(ii) and Cd(ii) based coordination polymers having the 5-[bis(4-carboxybenzyl)-amino]isophthalic acid ligand
Lu, Lu; Wang, Jun; Xie, Bin; Liu, Jian-Qiang; Yadav, Reena; Singh, Amita; Kumar, Abhinav; New J. Chem. 41 (2017) 3537–; doi:10.1039/C7NJ00183E

data_7056147
_publ_section_title
;
 Fluorescence sensing of nitro-aromatics by Zn(ii) and Cd(ii) based
 coordination polymers having the
 5-[bis(4-carboxybenzyl)-amino]isophthalic acid ligand
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3537
_journal_paper_doi               10.1039/C7NJ00183E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C48 H35 N5 O10 Zn2'
_chemical_formula_weight         972.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-21 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.613(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.448(15)
_cell_length_b                   15.151(8)
_cell_length_c                   11.157(7)
_cell_measurement_reflns_used    3912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.25
_cell_volume                     4077(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12664
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    1.248
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0536P)^2^+0.7481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                5336
_reflns_number_total             6744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00183e2.cif
_cod_data_source_block           ww
_cod_database_code               7056147
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              6405