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_2021594
_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          '[Cd3 (C27 H15 O9)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C54 H38 Cd3 O22, 2(H2 O)'
_chemical_formula_sum            'C54 H42 Cd3 O24'
_chemical_formula_weight         1412.07
_chemical_name_systematic
'Poly[[di-\m-aqua-diaquabis{\m~5~-4,4',4''-[benzene-1,3,5-triyltris(oxy)]tribenzoato}tricadmium(II)] dihydrate]'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.21(3)
_cell_angle_beta                 100.79(3)
_cell_angle_gamma                107.14(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9134(18)
_cell_length_b                   9.060(2)
_cell_length_c                   18.630(4)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      3.01
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_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18552
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         3.014
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.82282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.6839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3980
_reflns_number_total             4365
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2021594--2021595.cif.'
_cod_original_cell_volume        1238.6(5)
_cod_database_code               2021594
_cod_database_fobs_code          2021594
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.875
_shelx_hkl_checksum              70946
_shelx_res_checksum              79596