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_7127392
_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 H62 K7 Na5 Nb23 O108 V5'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-28 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.655(2)
_cell_angle_gamma                90
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_cell_length_b                   25.2721(18)
_cell_length_c                   31.619(2)
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.43
_cell_volume                     11947.6(14)
_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 0.998
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            147578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.032
_exptl_absorpt_coefficient_mu    4.057
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Brown yellow'
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9568
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.305
_refine_diff_density_min         -6.596
_refine_diff_density_rms         0.681
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_reflns         29674
_refine_ls_number_restraints     4452
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0886
_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^)+(0.0853P)^2^+777.7296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26242
_reflns_number_total             29674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06277d2.cif
_cod_data_source_block           ZN
_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_cell_volume        11947.6(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127392
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.737
_shelx_res_checksum              75712