A water stable layered Tb(III) polycarboxylate with high proton conductivity over 10-2 S•cm-1 in a wide temperature range
Feng, Lu; Wang, Hui-Sheng; Xu, Hailong; Huang, Wentao; Zeng, Tianyu; Cheng, Qing rong; Pan, Zhi-Quan; Zhou, Hong; Chemical Communications  (2019) –; doi:10.1039/C8CC08706G

data_7122839
_publ_section_title
;
 A water stable layered Tb(III) polycarboxylate with high proton
 conductivity over 10-2 S&#x2022;cm-1 in a wide temperature range
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08706G
_journal_year                    2019
_chemical_formula_sum            'C30 H46 N12 O35 Tb4'
_chemical_formula_weight         1770.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc20z97k
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-08 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                62.703(2)
_cell_angle_beta                 74.569(2)
_cell_angle_gamma                68.667(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7095(7)
_cell_length_b                   11.3590(6)
_cell_length_c                   12.0866(7)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3312
_cell_measurement_theta_min      2.9703
_cell_volume                     1208.29(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12685
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.364
_exptl_absorpt_coefficient_mu    5.905
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_description       plate
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0187P)^2^+1.0080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3109
_reflns_number_total             4228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08706g2.cif
_cod_data_source_block           1
_cod_database_code               7122839
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              34645