Luminescent cadmium(II) coordination polymers of 1,2,4,5-tetrakis(4-pyridylvinyl)benzene used as efficient multi-responsive sensors for toxic metal ions in water
Gong, Wei-Jie; Yao, Rui; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Jian-Guo; Lang, Jian-Ping; Dalton Transactions  (2017) –; doi:10.1039/C7DT03876C

data_7044751
_publ_section_title
;
 Luminescent cadmium(II) coordination polymers of
 1,2,4,5-tetrakis(4-pyridylvinyl)benzene used as efficient
 multi-responsive sensors for toxic metal ions in water
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03876C
_journal_year                    2017
_chemical_formula_moiety         'C43 H30 Cd N4 O6, C1.5 H3.5 N0.5 O0.5'
_chemical_formula_sum            'C44.5 H33.5 Cd N4.5 O6.5'
_chemical_formula_weight         847.67
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.043(5)
_cell_angle_beta                 99.268(7)
_cell_angle_gamma                101.857(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3534(10)
_cell_length_b                   11.1962(6)
_cell_length_c                   17.0285(12)
_cell_measurement_reflns_used    2486
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.4980
_cell_measurement_theta_min      3.1130
_cell_volume                     1903.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_publication_material  'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             859
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.939
_exptl_transmission_factor_min   0.893
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4128
_reflns_number_total             6700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03876c2.cif
_cod_data_source_block           2
_cod_database_code               7044751
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              92419
_shelx_fab_checksum              36599