A novel (3,6)-connected Cd^II^ coordination polymer based on an ether-linked tricarboxylate ligand: synthesis, topology and luminescence sensing properties in aqueous solution
Yu, Yu'e; Chen, Yuqian; Mi, Xiuna; Wang, Suna; Lu, Jing; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619015560

data_2021840
_publ_section_title
;
 A novel (3,6)-connected Cd^II^ coordination polymer based on an
 ether-linked tricarboxylate ligand: synthesis, topology and luminescence
 sensing properties in aqueous solution
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619015560
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cd3 (C16 H9 O7)2 (C10 H8 N2)2 (H2 O)2], 2C3 H7 N O, 5H2 O'
_chemical_formula_moiety         'C52 H38 Cd3 N4 O16, 2C3 H7 N O, 5H2 O'
_chemical_formula_sum            'C58 H62 Cd3 N6 O23'
_chemical_formula_weight         1548.35
_chemical_name_systematic
'Poly[[diaqiabis(\m-4,4'-bipyridine)bis{\m~3~-5-[(2-carboxyphenoxy)methyl]isophthalato}tricadmium(III)] dimethylformamide monosolvate 2.5-hydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 124.020(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2511(14)
_cell_length_b                   11.6120(11)
_cell_length_c                   20.2609(18)
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.024
_cell_measurement_theta_min      2.316
_cell_volume                     3169.0(5)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART-1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14901
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colour
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       crystal
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     918
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                3051
_reflns_number_total             5552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3195sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2021840
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_checksum              81145
_shelx_res_checksum              43725
_shelx_fab_checksum              61820
_cod_database_fobs_code 2021840