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_7044750
_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         'C46 H32 Cd N4 O4'
_chemical_formula_sum            'C46 H32 Cd N4 O4'
_chemical_formula_weight         817.13
_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                82.451(8)
_cell_angle_beta                 88.668(8)
_cell_angle_gamma                81.155(9)
_cell_formula_units_Z            1
_cell_length_a                   8.4896(9)
_cell_length_b                   9.5318(10)
_cell_length_c                   11.2454(10)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.9330
_cell_measurement_theta_min      3.0510
_cell_volume                     891.37(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7044
_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         3.007
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Sheldrick 2008)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.961
_exptl_transmission_factor_min   0.909
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1919
_reflns_number_total             3130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03876c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7044750
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              78075