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_7049249
_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_absolute_configuration unk
_chemical_compound_source        'Cambridge Dept of Chem.'
_chemical_formula_moiety         'C26 H76.39 Ce2 Cl2 O45 S13 V12'
_chemical_formula_sum            'C26 H76.39 Ce2 Cl2 O45 S13 V12'
_chemical_formula_weight         2488.56
_chemical_name_systematic        '[CeV12O32Cl][CeCl(DMSO)7]'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-13
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6185(11)
_cell_length_b                   20.5438(14)
_cell_length_c                   29.162(2)
_cell_measurement_reflns_used    104590
_cell_measurement_temperature    180
_cell_measurement_theta_max      134
_cell_measurement_theta_min      5
_cell_volume                     8158.8(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.120
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93141
_diffrn_reflns_theta_full        66.978
_diffrn_reflns_theta_max         66.978
_diffrn_reflns_theta_min         2.631
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.854
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4905.555
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.87
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         11137
_refine_ls_number_restraints     2270
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.0405483
_refine_ls_shift/su_mean         0.0013833
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.12P)^2^ +*****P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2644
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2644
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                9639
_reflns_number_total             14524
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.01
_oxford_diffrn_Wilson_scale      1457.06
_oxford_refine_ls_r_factor_ref   0.1170
_oxford_refine_ls_scale          0.031334(5)
_oxford_reflns_number_all        11137
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'sp_b1_0042 in P2(1)2(1)2(1)'
_cod_data_source_file            c8dt05072d2.cif
_cod_data_source_block           5Cl
_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        8158.8(6)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               7049249