Proton conductive polyoxoniobate frameworks constructed from nanoscale {Nb<sub>68</sub>O<sub>200</sub>} cages.
Lin, Yu-Diao; Zhu, Zeng-Kui; Ge, Rui; Yu, Hao; Li, Zhong; Sun, Cai; Sun, Yan-Qiong; Li, Xin-Xiong; Zheng, Shou-Tian; Chemical communications (Cambridge, England) 57 (2021) 4702–4705; doi:10.1039/d1cc00388g

data_7128149
_publ_section_title
;
 Proton conductive polyoxoniobate frameworks constructed from nanoscale
 {Nb<sub>68</sub>O<sub>200</sub>} cages.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4702
_journal_page_last               4705
_journal_paper_doi               10.1039/d1cc00388g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C40 H160 Cu10 N40 Nb68 O208'
_chemical_formula_weight         11483.35
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-06 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.690(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   39.726(3)
_cell_length_b                   29.335(2)
_cell_length_c                   20.4270(14)
_cell_measurement_reflns_used    33715
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      23.063
_cell_measurement_theta_min      2.477
_cell_volume                     23803(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            171335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.287
_diffrn_reflns_theta_max         23.287
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.063
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grape
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             10844
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.610
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         17543
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1034P)^2^+233.2848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12930
_reflns_number_total             17543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00388g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128148--7128149.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7128149
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8372