High Proton Conductivity of Zinc Oxalate Coordination Polymers Mediated by a Hydrogen Bond with Pyridinium.
Yamada, Teppei; Nankawa, Takuya; Inorganic chemistry 55 (2016) 8267–8270; doi:10.1021/acs.inorgchem.6b01534

data_4348696
_publ_section_title
;
 High Proton Conductivity of Zinc Oxalate Coordination Polymers Mediated
 by a Hydrogen Bond with Pyridinium.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8267
_journal_page_last               8270
_journal_paper_doi               10.1021/acs.inorgchem.6b01534
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16 H12 N2 O12 Zn2'
_chemical_formula_weight         555.02
_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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.856(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.06(3)
_cell_length_b                   15.76(3)
_cell_length_c                   9.879(19)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    143.1500
_cell_measurement_theta_max      27.0627
_cell_measurement_theta_min      3.0593
_cell_volume                     2073(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009), CrystalMaker, Mercury'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    "'SIR 2014"
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  "'Rigaku Saturn 724 plus"
_diffrn_measurement_method       "'\\w and \\f scans"
_diffrn_radiation_monochromator  "'multilayered confocal mirror"
_diffrn_radiation_source         "'fine-focus rotating anode"
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7588
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         3.059
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.286
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.3518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                929
_reflns_number_total             2287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01534_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348696
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.932
_shelxl_version_number           2013-4
_shelx_res_checksum              50502
_shelx_hkl_checksum              29742