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_7056148
_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_moiety         'C48 H32 Cd3 N2 O17'
_chemical_formula_sum            'C48 H32 Cd3 N2 Na2 O26'
_chemical_formula_weight         1435.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-17
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.03.14 svn.r3397 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2017-03-21 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.6592(7)
_cell_angle_beta                 112.2087(6)
_cell_angle_gamma                107.2279(7)
_cell_formula_units_Z            2
_cell_length_a                   14.9150(9)
_cell_length_b                   15.7739(9)
_cell_length_c                   16.0320(9)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4885
_cell_measurement_theta_min      2.2516
_cell_volume                     3141.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      100.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25158
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.865168
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_platon_squeeze_details
'Two Na and 10.5 water per formula unit were squeezed.'
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         13366
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+18.5325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10790
_reflns_number_total             13366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00183e2.cif
_cod_data_source_block           cd
_cod_database_code               7056148
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.802
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Na3, O17}
{Na1, O18}
3. Restrained distances
 C24-O7 = C24-O8 = C40-O13 = C40-O8AA = C24'-O7' = C24'-O8' = C40'-O13' = C40'-
 O14'
 1.25 with sigma of 0.01
 C21-C24 = C37-C40 = C21'-C24' = C37'-C40'
 1.5 with sigma of 0.01
 C17-C18 = C33-C34 = C17-C18' = C33-C34'
 1.5 with sigma of 0.01
 C24-C20 = C24-C22 = C40-C36 = C40-C38 = C24'-C20' = C24'-C22' = C40'-C36' =
 C40'-C38'
 2.5 with sigma of 0.01
 C17-C19 = C17-C23 = C33-C35 = C33-C39 = C17-C19' = C17-C23' = C33-C35' = C33-
 C39'
 2.5 with sigma of 0.01
4. Restrained planarity
 C21, C24, O7, O8
 with sigma of 0.01
 C21', C24', O7', O8'
 with sigma of 0.01
 C37, C40, O13, O8AA
 with sigma of 0.01
 C37', C40', O13', O14'
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O8AA)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O7) = Uanis(O7')
Uanis(O8) = Uanis(O8')
Uanis(O13) = Uanis(O13')
Uanis(O8AA) = Uanis(O14')
Uanis(C18) = Uanis(C18')
Uanis(C19) = Uanis(C19')
Uanis(C20) = Uanis(C20')
Uanis(C21) = Uanis(C21')
Uanis(C22) = Uanis(C22')
Uanis(C23) = Uanis(C23')
Uanis(C24) = Uanis(C24')
Uanis(C34) = Uanis(C34')
Uanis(C35) = Uanis(C35')
Uanis(C36) = Uanis(C36')
Uanis(C37) = Uanis(C37')
Uanis(C38) = Uanis(C38')
Uanis(C39) = Uanis(C39')
Uanis(C40) = Uanis(C40')
Uanis(Na3) = Uanis(O17)
Uanis(Na1) = Uanis(O18)
6. Rigid body (RIGU) restrains
 O4AA, Na1, O0AA, O2AA, O1AA, O3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Na2, Na3, O14, O5AA, O6AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: O7(0.5) O8(0.5) O7'(0.5) O8'(0.5) O13(0.5) O8AA(0.5) O13'(0.5)
 O14'(0.5) H17A(0.5) H17B(0.5) H17C(0.5) H17D(0.5) C18(0.5) C19(0.5) H19(0.5)
 C20(0.5) H20(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 C18'(0.5) C19'(0.5) H19'(0.5) C20'(0.5) H20'(0.5) C21'(0.5) C22'(0.5)
 H22'(0.5) C23'(0.5) H23'(0.5) C24'(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 H33D(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) C38(0.5)
 H38(0.5) C39(0.5) H39(0.5) C40(0.5) C34'(0.5) C35'(0.5) H35'(0.5) C36'(0.5)
 H36'(0.5) C37'(0.5) C38'(0.5) H38'(0.5) C39'(0.5) H39'(0.5) C40'(0.5) Na1(0.5)
 Na3(0.5) O17(0.5) O18(0.5)
8.a Riding coordinates:
 O1W(H1WA,H1WB)
8.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C17(H17A,H17B), C17(H17C,H17D), C33(H33A,H33B), C33(H33C,H33D),
 C41(H41A,H41B)
8.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15), C19(H19),
 C20(H20), C22(H22), C23(H23), C19'(H19'), C20'(H20'), C22'(H22'), C23'(H23'),
 C27(H27), C29(H29), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
 C35'(H35'), C36'(H36'), C38'(H38'), C39'(H39'), C43(H43), C44(H44), C46(H46),
 C47(H47)
8.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15), C18(C19,C20,C21,C22,C23),
 C18'(C19',C20',C21',C22',C23'), C26(C27,C28,C29,C30,C31), C34(C35,C36,C37,C38,
 C39), C34'(C35',C36',C37',C38',C39'), C42(C43,C44,C45,C46,C47)
;
_shelx_res_checksum              52759
_shelx_fab_checksum              60033
_olex2_submission_special_instructions 'No special instructions were received'