Two coordination polymers constructed by 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and 2,2′-bipyridine: syntheses, structures and luminescence properties
He, Yuan-Chun; Xiao, Li-Yuan; Yuan, Zi-Han; Zhang, Jie; Wang, Yan; Xu, Na; Acta Crystallographica Section C Structural Chemistry 75 (2019) –; doi:10.1107/S2053229619014633

data_2021813
_publ_section_title
;
 Two coordination polymers constructed by
 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and
 2,2&#x2032;-bipyridine: syntheses, structures and luminescence properties
;
_journal_coeditor_code           QF3036
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619014633
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cd2 (C16 H9 O7) (C H O2) (C10 H8 N2)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C37 H28 Cd2 N4 O10, H2 O'
_chemical_formula_sum            'C37 H30 Cd2 N4 O11'
_chemical_formula_weight         931.45
_chemical_name_systematic
'Poly[[aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>'){\m~3~-5-[(4-carboxylatophenoxy)methyl]benzene-1,3-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^:<i>O</i>^5^}(\m-formato-\k^3^<i>O</i>:<i>O</i>,<i>O</i>')dicadmium(II)] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.568(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8999(7)
_cell_length_b                   18.0445(11)
_cell_length_c                   14.4096(8)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.50
_cell_volume                     3563.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016) and
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            82482
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0240P)^2^+4.3070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                5402
_reflns_number_total             6515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3036sup1.cif
_cod_data_source_block           Cd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021813
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.743
_shelx_hkl_checksum              11085
_shelx_res_checksum              25006
_cod_database_fobs_code 2021813