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_7049252
_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
'C29.33 H87.45 Bi2 Br1 Cu0.50 O47.67 S14.67 V12'
_chemical_formula_sum
'C29.33 H87.45 Bi2 Br Cu0.5 O47.67 S14.67 V12'
_chemical_formula_weight         2814.26
_chemical_name_systematic        '[Bi2(DMSO)6V12O33Br]2[Cu(DMSO)6]11DMSO'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-19
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2019-02-19 deposited with the CCDC.    2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                119.3381(11)
_cell_angle_beta                 90.7032(13)
_cell_angle_gamma                107.7103(14)
_cell_formula_units_Z            2
_cell_length_a                   17.5211(4)
_cell_length_b                   17.6944(5)
_cell_length_c                   17.7072(4)
_cell_measurement_reflns_used    57023
_cell_measurement_temperature    180
_cell_measurement_theta_max      134
_cell_measurement_theta_min      5
_cell_volume                     4471.9(2)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56232
_diffrn_reflns_theta_full        68.015
_diffrn_reflns_theta_max         68.015
_diffrn_reflns_theta_min         2.699
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.147
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2741.818
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.17
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         15835
_refine_ls_number_restraints     702
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.0198648
_refine_ls_shift/su_mean         0.0008398
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ +72.90P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1231
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1231
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              18
_reflns_limit_k_min              -21
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                12597
_reflns_number_total             15911
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.59
_oxford_diffrn_Wilson_scale      330.59
_oxford_refine_ls_r_factor_ref   0.0700
_oxford_refine_ls_scale          0.059020(7)
_oxford_reflns_number_all        15835
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SP_B1_0066 in P-1'
_cod_data_source_file            c8dt05072d2.cif
_cod_data_source_block           2Br-Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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        4471.94(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum
'C29.33 H87.45 Bi2 Br1 Cu0.50 O47.67 S14.67 V12'
_cod_database_code               7049252