40-Fold Enhanced Intrinsic Proton Conductivity in Coordination Polymers with the Same Proton-Conducting Pathway by Tuning Metal Cation Nodes.
Su, Xuelian; Yao, Zizhu; Ye, Yingxiang; Zeng, Heng; Xu, Gang; Wu, Ling; Ma, Xiuling; Chen, Qian-Huo; Wang, Lihua; Zhang, Zhangjing; Xiang, Shengchang; Inorganic chemistry 55 (2016) 983–986; doi:10.1021/acs.inorgchem.5b02686

data_4344642
_publ_section_title
;
 40-Fold Enhanced Intrinsic Proton Conductivity in Coordination Polymers
 with the Same Proton-Conducting Pathway by Tuning Metal Cation Nodes.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              983
_journal_page_last               986
_journal_paper_doi               10.1021/acs.inorgchem.5b02686
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.5(Fe2 H12 O20 P4), C3 H5 N2'
_chemical_formula_sum            'C3 H11 Fe N2 O10 P2'
_chemical_formula_weight         352.93
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.633(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2497(7)
_cell_length_b                   7.3225(2)
_cell_length_c                   7.1209(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1111.62(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.834
_diffrn_reflns_theta_min         4.147
_exptl_absorpt_coefficient_mu    14.186
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       piece
_exptl_crystal_F_000             716
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0870P)^2^+2.6000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1103
_reflns_number_total             1127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02686_si_002.cif
_cod_data_source_block           fju-25-fe
_cod_database_code               4344642
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N0AA(H0AA), C2(H2), C3(H3)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              15455
_shelx_hkl_checksum              10605
_olex2_submission_special_instructions 'No special instructions were received'