A novel 3D Cd-based luminescent coordination polymer for selective sensing of 4-NP and NZF
Zhang, Jie; Gao, Lingling; Wang, Yang; Zhai, Lijun; Niu, Xiaoyan; Hu, Tuoping; New Journal of Chemistry 43 (2019) 16853–; doi:10.1039/C9NJ04250D

data_7058854
_publ_section_title
;
 A novel 3D Cd-based luminescent coordination polymer for selective
 sensing of 4-NP and NZF
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16853
_journal_paper_doi               10.1039/C9NJ04250D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C24 H15 N3 Ni O6'
_chemical_formula_sum            'C24 H15 N3 Ni O6'
_chemical_formula_weight         500.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21bcyq
_audit_creation_date             2017-09-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.663(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2448(14)
_cell_length_b                   10.0674(13)
_cell_length_c                   24.394(3)
_cell_measurement_reflns_used    1142
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.55
_cell_volume                     2755.9(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      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1027
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.673
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0813 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.8375. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2712
_reflns_number_total             5237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04250d2.cif
_cod_data_source_block           p_sq
_cod_depositor_comments          'Adding full bibliography for 7058854.cif.'
_cod_database_code               7058854
_shelx_shelxl_version_number     2016/6
_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) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(N3A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O5, O6, C13, N3, C14, C15, C9, C12, C11, C11A, N3A, C12A, C13A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4A, O4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O4(0.5) H4(0.5) O6(0.5) C13(0.5) N3(0.5) H14(0.5) H14A(0.5)
 C12(0.5) C11(0.5) H11(0.5) C11A(0.5) H11A(0.5) N3A(0.5) C12A(0.5) C13A(0.5)
 O6A(0.5) H6A(0.5) O4A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C18(H18), C22(H22), C19(H19), C14(H14), C14(H14A),
 C15(H15), C16(H16), C21(H21), C24(H24), C17(H17), C25(H25), C11(H11),
 C11A(H11A)
5.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6A(H6A)
;
_shelx_res_checksum              41272
_shelx_fab_checksum              89446
_olex2_submission_special_instructions 'No special instructions were received'