Construction of a three-dimensional supramolecular framework based on an anionic cadmium(II) coordination network and protonated dipyridine organic cations
Zhou, Qian-Kun; Wang, Lin; Liu, Dong; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618009233

data_2021174
_publ_section_title
;
 Construction of a three-dimensional supramolecular framework based on an
 anionic cadmium(II) coordination network and protonated dipyridine
 organic cations
;
_journal_coeditor_code           SK3694
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009233
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C14 H14 N2) [Cd (C10 H2 O8)]'
_chemical_formula_moiety         'C14 H14 N2 2+, C10 H2 Cd O8 2-'
_chemical_formula_sum            'C24 H16 Cd N2 O8'
_chemical_formula_weight         572.80
_chemical_name_systematic
;<i>catena</i>-Poly[4,4'-(buta-1,3-diene-1,4-diyl)dipyridin-1-ium
[(\m~4~-benzene-1,2,4,5-tetracarboxylato-\k^6^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^4'^:<i>O</i>^5^)cadmium(II)]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.392(2)
_cell_length_b                   12.459(3)
_cell_length_c                   15.726(3)
_cell_measurement_reflns_used    18574
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.536
_cell_measurement_theta_min      2.933
_cell_volume                     2030.5(7)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0170
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18574
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0306P)^2^+2.7443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                2240
_reflns_number_total             2337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3694sup1.cif
_cod_data_source_block           I
_cod_database_code               2021174
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              46371
_shelx_res_checksum              78430
_cod_database_fobs_code 2021174