A novel one-dimensional tubular cadmium(II) coordination polymer based on 5-(carboxylatomethoxy)benzene-1,3-dicarboxylate containing 4-aminopyridinium ions
Wang, Peng; Zhao, Ying; Chen, Yong; Kou, Xiao-Yan; Acta Crystallographica Section C 69 (2013) 1340–1343; doi:10.1107/S0108270113026292

data_2019249
_publ_section_title
;
 A novel one-dimensional tubular cadmium(II) coordination polymer based on
 5-(carboxylatomethoxy)benzene-1,3-dicarboxylate containing
 4-aminopyridinium ions
;
_journal_coeditor_code           MX3108
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1340
_journal_page_last               1343
_journal_paper_doi               10.1107/S0108270113026292
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C5 H7 N2) [Cd (C10 H5 O7) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C5 H7 N2 +, C10 H9 Cd1 O9 -, 2(H2 O)'
_chemical_formula_sum            'C15 H20 Cd N2 O11'
_chemical_formula_weight         516.74
_chemical_name_systematic
;
Poly[4-aminopyridinium
[diaqua[\m~3~-5-(carboxylatomethoxy)benzene-1,3-dicarboxylato]cadmium(II)]
dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.061(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6330(9)
_cell_length_b                   22.831(3)
_cell_length_c                   12.5639(12)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.15
_cell_volume                     1813.9(4)
_computing_cell_refinement       'SMART (Bruker 2003)'
_computing_data_collection       'SMART (Bruker 2003)'
_computing_data_reduction        'SAINT (Bruker 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9391
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+1.7606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                3111
_reflns_number_total             3378
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mx3108.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019249