V2O5/SiO2 surface inspired, silsesquioxane-derived oxovanadium complexes and their properties
Ohde, Christian; Brandt, Marcus; Limberg, Christian; Döbler, Jens; Ziemer, Burckhard; Sauer, Joachim; Dalton Transactions  (2008) 326–; doi:10.1039/b714933f

data_7003256
_publ_section_title
;
 V2O5/SiO2 surface inspired, silsesquioxane-derived oxovanadium
 complexes and their properties
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              326
_journal_paper_doi               10.1039/b714933f
_journal_year                    2008
_chemical_formula_sum            'C62 H92 O14 P Si8 V'
_chemical_formula_weight         1367.99
_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           SHELXL-97
_cell_angle_alpha                91.236(6)
_cell_angle_beta                 96.081(6)
_cell_angle_gamma                110.382(5)
_cell_formula_units_Z            2
_cell_length_a                   12.2305(8)
_cell_length_b                   13.1509(9)
_cell_length_c                   22.7799(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3408.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16343
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.9163
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         16343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                9495
_reflns_number_total             16343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714933f.txt
_cod_data_source_block           d:\x-data\ohde11
_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_database_code               7003256