A simple one-step synthetic route to access a range of metal-doped polyoxovanadate clusters.
Lu, Haijiao; Jethwa, Rajesh B.; Jenkinson, Kellie J.; Wheatley, Andrew E. H.; Hao, Hongxun; Wright, Dominic S.; Pike, Sebastian D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4555–4564; doi:10.1039/c8dt05072d

data_7049251
_publ_section_title
;
 A simple one-step synthetic route to access a range of metal-doped
 polyoxovanadate clusters.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4555
_journal_page_last               4564
_journal_paper_doi               10.1039/c8dt05072d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C32 H96.00 Bi4 F3 O58 S16.00 V15'
_chemical_formula_sum            'C32 H96 Bi4 F3 O58 S16 V15'
_chemical_formula_weight         3579.17
_chemical_name_systematic        '[Bi2(DMSO)6V10O28F2]3[Bi(DMSO)5]2'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-11-27
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2018-12-20 deposited with the CCDC.    2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9529(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3149(4)
_cell_length_b                   34.6789(11)
_cell_length_c                   23.1516(8)
_cell_measurement_reflns_used    141009
_cell_measurement_temperature    293
_cell_measurement_theta_max      134
_cell_measurement_theta_min      5
_cell_volume                     10684.0(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            129181
_diffrn_reflns_theta_full        66.925
_diffrn_reflns_theta_max         66.925
_diffrn_reflns_theta_min         2.295
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.817
_exptl_absorpt_correction_T_max  0.07
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6848.001
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         10.56
_refine_diff_density_min         -5.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         18883
_refine_ls_number_restraints     2688
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.0497730
_refine_ls_shift/su_mean         0.0013885
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ +*****P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2658
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2658
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                14085
_reflns_number_total             18975
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      3511.36
_oxford_refine_ls_r_factor_ref   0.1420
_oxford_refine_ls_scale          0.0207160(16)
_oxford_reflns_number_all        18883
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SP_B1_0092_redone in P2(1)/c'
_cod_data_source_file            c8dt05072d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7049248--7049252.cif.
;
_cod_original_cell_volume        10684.0(4)
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C32 H96.00 Bi4 F3 O58 S16.00 V15'
_cod_database_code               7049251