Bis(acetylacetonato)oxido(triphenylphosphine oxide)vanadium(IV)
Chen, Hui; Si, Youtao; Chen, Changneng; Liu, Qiutian; Acta Crystallographica Section E 64 (2008) m159–m159; doi:10.1107/S1600536807065439

data_2217363
_publ_section_title
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 Bis(acetylacetonato)oxido(triphenylphosphine oxide)vanadium(IV)
;
_journal_coeditor_code           WW2106
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m159
_journal_page_last               m159
_journal_paper_doi               10.1107/S1600536807065439
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[V (C5 H7 O2)2 O (C18 H15 O P)]'
_chemical_formula_moiety         'C28 H29 O6 P V'
_chemical_formula_sum            'C28 H29 O6 P V'
_chemical_formula_weight         543.42
_chemical_name_systematic
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Bis(acetylacetonato)oxido(triphenylphosphine oxide)vanadium(IV)
;
_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                101.677(2)
_cell_angle_beta                 90.693(5)
_cell_angle_gamma                106.688(4)
_cell_formula_units_Z            2
_cell_length_a                   10.153(3)
_cell_length_b                   10.353(3)
_cell_length_c                   13.407(4)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.10
_cell_volume                     1318.3(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0195
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10251
_diffrn_reflns_theta_full        27.4835
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  .9200
_exptl_absorpt_correction_T_min  .8602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             566
_exptl_crystal_size_max          .28
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5899
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0785P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                4756
_reflns_number_total             5899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2106.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1318.2(7)
_cod_database_code               2217363
_cod_database_fobs_code          2217363