Two high-nuclearity isopolyoxoniobates containing {Nb54 O151}-based helical nanotubes for the decomposition of chemical warfare agent simulants
Wu, Yan-Lan; Wang, Yong-Jiang; Sun, Yan-Qiong; Li, Xin-Xiong; Zheng, Shou-Tian; Chemical Communications  (2022) –; doi:10.1039/D1CC06878D

data_7129691
_publ_section_title
;
 Two high-nuclearity isopolyoxoniobates containing {Nb54 O151}-based
 helical nanotubes for the decomposition of chemical warfare agent
 simulants
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06878D
_journal_year                    2022
_chemical_formula_sum            'C32 H197 Cu11 K3 N32 Na4 Nb54 O184'
_chemical_formula_weight         9900.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-29 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   56.743(3)
_cell_length_b                   19.9065(10)
_cell_length_c                   55.091(2)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      25.025
_cell_measurement_theta_min      2.3715
_cell_volume                     62228(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            156923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.833
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.2120
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       block
_exptl_crystal_F_000             37752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.953
_refine_diff_density_min         -5.011
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         27793
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0943P)^2^+4118.7373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24183
_reflns_number_total             27793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06878d2.cif
_cod_data_source_block           2
_cod_original_cell_volume        62229(5)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7129691
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35913
_shelx_fab_checksum              62854