Efficient visible light-driven water oxidation catalysts based on B-β-{BiW<sub>8</sub>O<sub>30</sub>} and unique 14-nuclear hetero-metal sandwich unit.
Gong, Lige; Yu, Li; Yu, Kai; Ding, Yong; Lv, Jinhua; Wang, Chunmei; Su, Zhanhua; Zhou, Baibin; Chemical communications (Cambridge, England) 54 (2018) 674–677; doi:10.1039/c7cc06064e

data_7121029
_publ_section_title
;
 Efficient visible light-driven water oxidation catalysts based on
 B-\b-{BiW<sub>8</sub>O<sub>30</sub>} and unique 14-nuclear hetero-metal
 sandwich unit.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              674
_journal_page_last               677
_journal_paper_doi               10.1039/c7cc06064e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'Bi2 Co4 H8 Na8 O96 W18, 2(C7 H11 N2), 2(O)'
_chemical_formula_sum            'C14 H30 Bi2 Co4 N4 Na8 O98 W18'
_chemical_formula_weight         5969.14
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-18 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.322(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.399(17)
_cell_length_b                   18.242(7)
_cell_length_c                   17.078(7)
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.38
_cell_volume                     13157(9)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1733
_diffrn_reflns_av_sigmaI/netI    0.1620
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63921
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    18.935
_exptl_absorpt_correction_T_max  28.57
_exptl_absorpt_correction_T_min  2.38
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17794
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         16421
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                10339
_reflns_number_total             16778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc06064e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121029.cif.

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C7 H15 Bi Co2 N2 Na4 O49 W9'
_cod_original_formula_weight         2984.57
_cod_original_formula_moiety         'Bi Co2 H4 Na4 O48 W9, C7 H11 N2, O '
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7121029