Polynuclear vanadium complexes from thermal decomposition of [V3O(O2CPh)6(H2O)3]Cl.
Sañudo, E Carolina; Smith, Andrew A.; Mason, Pamela V.; Helliwell, Madeleine; Aromí, Guillem; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003)  (2006) 1981–1987; doi:10.1039/b510105k

data_7006405
_publ_section_title
;
 Polynuclear vanadium complexes from thermal decomposition of
 [V3O(O2CPh)6(H2O)3]Cl.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1981
_journal_page_last               1987
_journal_paper_doi               10.1039/b510105k
_journal_year                    2006
_chemical_formula_sum            'C11 H18 O8 V2'
_chemical_formula_weight         380.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_cell_angle_alpha                71.69(3)
_cell_angle_beta                 69.23(3)
_cell_angle_gamma                80.42(3)
_cell_formula_units_Z            2
_cell_length_a                   8.269(3)
_cell_length_b                   10.410(4)
_cell_length_c                   10.932(3)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9431
_cell_measurement_theta_min      2.7772
_cell_volume                     833.7(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8848
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.88538
_exptl_absorpt_correction_T_min  0.70008
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_9 beta (release 18.06.2004 CrysAlis171 .NET)
(compiled Jun 18 2004,12:34:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.21015
_exptl_crystal_size_mid          0.14491
_exptl_crystal_size_min          0.04276
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                3577
_reflns_number_total             5201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510105k.txt
_cod_data_source_block           orepw112p1bfinal
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006405