Effect of pH on the construction of Cd^II^ coordination polymers involving the 1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium) ligand
Shao, Zhi-Chao; Meng, Xiang-Ru; Hou, Hong-Wei; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619010192

data_2021728
_publ_section_title
;
 Effect of pH on the construction of Cd^II^ coordination polymers
 involving the
 1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium) ligand
;
_journal_coeditor_code           SK3734
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619010192
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (C22 H14 N2 O8) (H2 O)4], 1.66H2 O'
_chemical_formula_moiety         'C22 H22 Cd N2 O12, 1.66(H2 O)'
_chemical_formula_sum            'C22 H25.32 Cd N2 O13.66'
_chemical_formula_weight         648.73
_chemical_name_systematic
'<i>catena</i>-Poly[[[tetraaquacadmium(II)]-\m~2~-1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium)] 1.66-hydrate]'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 70.2190(10)
_cell_angle_gamma                79.2420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4471(4)
_cell_length_b                   10.9855(5)
_cell_length_c                   11.6347(5)
_cell_measurement_reflns_used    9203
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.58
_cell_volume                     1232.25(9)
_computing_cell_refinement
;
SAINT (Bruker 2016)
;
_computing_data_collection
;
APEX3 (Bruker 2016)
;
_computing_data_reduction
;
SAINT (Bruker 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30622
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         1.890
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0312P)^2^+1.0666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                5131
_reflns_number_total             5697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3734sup1.cif
_cod_data_source_block           I
_cod_database_code               2021728
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.901
_shelx_hkl_checksum              34299
_shelx_res_checksum              27932
_cod_database_fobs_code 2021728