A 4'-(4-carboxyphenyl)-3,2':6',3''-terpyridine-based luminescent cadmium(II) coordination polymer for the detection of 2,4,6-trinitrophenol
Xu, Bin; Luo, Fuming; Tang, Guodong; Zhang, Jinfang; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619004248

data_2021579
_publ_section_title
;
 A 4'-(4-carboxyphenyl)-3,2':6',3''-terpyridine-based luminescent
 cadmium(II) coordination polymer for the detection of
 2,4,6-trinitrophenol
;
_journal_coeditor_code           CU3138
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619004248
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (C22 H14 N3 O2)2]'
_chemical_formula_moiety         'C44 H28 N6 O4 Cd'
_chemical_formula_sum            'C44 H28 Cd N6 O4'
_chemical_formula_weight         817.12
_chemical_name_common            '[Cd(cptpy)~2~]~n~'
_chemical_name_systematic
;
Poly[bis[\m~3~-4-(3,2':6',3''-terpyridin-4'-yl)benzoato]cadmium(II)]
;
_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
_cell_angle_alpha                91.192(2)
_cell_angle_beta                 96.049(2)
_cell_angle_gamma                92.858(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0100(2)
_cell_length_b                   9.5930(4)
_cell_length_c                   17.3488(8)
_cell_measurement_reflns_used    8991
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3891
_cell_measurement_theta_min      3.1372
_cell_volume                     827.84(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
APEX2 (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5557
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         3.137
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PILL
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0244P)^2^+0.2706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                3329
_reflns_number_total             3379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3138sup1.cif
_cod_data_source_block           I
_cod_database_code               2021579
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.932
_shelx_hkl_checksum              25980
_shelx_res_checksum              12066
_cod_database_fobs_code 2021579