Self-assembly of polyoxovanadate-capped polyoxoniobates and their catalytic decontamination of sulfur mustard simulants.
Zhen, Ni; Dong, Jing; Lin, Zhengguo; Li, Xiaoxia; Chi, Yingnan; Hu, Changwen; Chemical communications (Cambridge, England) 56 (2020) 13967–13970; doi:10.1039/d0cc06277d

data_7127393
_publ_section_title
;
 Self-assembly of polyoxovanadate-capped polyoxoniobates and their
 catalytic decontamination of sulfur mustard simulants.
;
_journal_issue                   90
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13967
_journal_page_last               13970
_journal_paper_doi               10.1039/d0cc06277d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'Cs4 H74 K8 Na5 Nb23 O115 V6'
_chemical_formula_weight         5316.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-08-29 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3296(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9678(8)
_cell_length_b                   23.5105(13)
_cell_length_c                   16.2976(9)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_cell_volume                     5927.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         1.290
_exptl_absorpt_coefficient_mu    4.206
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.979
_exptl_crystal_description       Bar
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.779
_refine_diff_density_min         -2.536
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         15080
_refine_ls_number_restraints     2202
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1444P)^2^+80.8020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12716
_reflns_number_total             15080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06277d2.cif
_cod_data_source_block           ZN_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127392--7127393.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7127393
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.817
_exptl_absorpt_special_details
'Rint before and after the absorption correction process is 0.1207 and 0.0391'
_shelx_res_checksum              14189