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_7058967
_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         'C136 H102 Cd7 N8 O44, C4 H8 O2, H2 O'
_chemical_formula_sum            'C140 H112 Cd7 N8 O47'
_chemical_formula_weight         3445.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-06-12 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                82.238(3)
_cell_angle_beta                 84.722(3)
_cell_angle_gamma                87.293(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8154(6)
_cell_length_b                   17.0791(11)
_cell_length_c                   17.5910(10)
_cell_measurement_reflns_used    7060
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.34
_cell_volume                     3203.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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      150.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_min         2.279
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0641 before and 0.0562 after correction. The Ratio of minimum to maximum transmission is 0.8575. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.890
_refine_diff_density_min         -2.749
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         11761
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+17.1133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6938
_reflns_number_total             11761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04250d2.cif
_cod_data_source_block           mo_1031_12_0m
_cod_database_code               7058967
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.846
_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, All O(H,H) groups
2. Restrained distances
 C68-C62
 1.4 with sigma of 0.02
 O23-C68 = C68-O21
 1.2 with sigma of 0.02
 O21-O23
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O21) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C68A)
\\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(O23A) \\sim Ueq, Uanis(C62) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C62, O21, O23, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, O23, C68, C68A, O21A, O23A, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O21(0.5) O23(0.5) C68(0.5) C68A(0.5) O21A(0.5) O23A(0.5) O24(0.5)
 H24A(0.5) H24B(0.5)
6.a Riding coordinates:
 O1(H1), O18(H18A,H18B), O24(H24A,H24B)
6.b Rotating group:
 O19(H19A,H19B), O20(H20A,H20B)
6.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20C,H20D), C69(H69A,H69B), C70(H70A,H70B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C44(H44), C45(H45), C48(H48), C51(H51), C52(H52), C55(H55),
  C56(H56), C57(H57), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67)
;
_shelx_res_checksum              60188
_olex2_submission_special_instructions 'No special instructions were received'