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_4348695
_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 H16 N2 O14 Zn2'
_chemical_formula_weight         591.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.413(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4238(15)
_cell_length_b                   16.1699(16)
_cell_length_c                   7.5876(11)
_cell_measurement_reflns_used    1901
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      5.0433
_cell_volume                     1103.2(3)
_computing_cell_refinement       'Crystal Clear 1.4.0 SP1'
_computing_data_collection       'Rigaku Saturn 70/31K'
_computing_data_reduction        'Crystal Clear 1.4.0 SP1'
_computing_molecular_graphics
'Yadokari-XG (Wakita, Nemoto et al., 2009), CrystalMaker, Mercury'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn 724 plus'
_diffrn_measurement_method       '\\w and \\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4161
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         5.043
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    "'not measured"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0430P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1190
_reflns_number_total             1283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01534_si_002.cif
_cod_data_source_block           HPy2Zn2Ox3nH2O
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4348695
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.662
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              49142
_shelx_hkl_checksum              94906