Cadmium(II) three-dimensional coordination polymers constructed from 1,3,5-tris(4-carboxyphenoxy)benzene: synthesis, crystal structure, fluorescence and I~2~ sorption characterization
Bai, Yuting; Han, Meirong; Wu, Enxi; Feng, Sisi; Zhu, Miaoli; Acta Crystallographica Section C 75 (2019) 575–583; doi:10.1107/S2053229619004960

data_2021595
_publ_section_title
;
 Cadmium(II) three-dimensional coordination polymers constructed from
 1,3,5-tris(4-carboxyphenoxy)benzene: synthesis, crystal structure,
 fluorescence and I~2~ sorption characterization
;
_journal_coeditor_code           YF3170
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              575
_journal_page_last               583
_journal_paper_doi               10.1107/S2053229619004960
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cd2 (C27 H15 O9) (C12 H10 N4) (C H O2) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C40 H28 Cd2 N4 O12 [+ 2(H2 O)]'
_chemical_formula_sum            'C40 H32 Cd2 N4 O14'
_chemical_formula_weight         1017.49
_chemical_name_systematic
;Poly[[aqua{\m~6~-4,4',4''-[benzene-1,3,5-triyltris(oxy)]tribenzoato}(\m-formato)[\m-1,1'-(1,4-phenylene)bis(1<i>H</i>-imidazole)]dicadmium(II)]
dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 107.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   18.594(4)
_cell_length_c                   17.168(3)
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;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
HKL2000 (Otwinowski & Minor, 1997)
;
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HKL2000 (Otwinowski & Minor, 1997)
;
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SHELXTL (Sheldrick, 2015) and
DIAMOND (Brandenburg & Putz, 2005)
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SHELXTL (Bruker, 2010)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.984
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_exptl_absorpt_coefficient_mu    1.135
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;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colorless
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         12696
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+4.0749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                10410
_reflns_number_total             12696
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2021594--2021595.cif.'
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