(<i>N</i>-Benzoyl-<i>N</i>-phenylhydroxaminato-κ^2^<i>O,O</i>')(salicylaldehyde isonicotinoylhydrazonato-κ^3^<i>O,N,N</i>')vanadium(IV) hexane hemisolvate
Gao, Shan; Huo, Li-Hua; Zhao, Hui; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m1757–m1758; doi:10.1107/S1600536804027497

data_2204821
_publ_section_title
;(<i>N</i>-Benzoyl-<i>N</i>-phenylhydroxaminato-\k^2^<i>O,O</i>')(salicylaldehyde
 isonicotinoylhydrazonato-\k^3^<i>O,N,N</i>')vanadium(IV) hexane hemisolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1757
_journal_page_last               m1758
_journal_paper_doi               10.1107/S1600536804027497
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[V (C13 H10 N O2) (C13 H10 N3 O2) O], 0.5C6 H14'
_chemical_formula_moiety         'C26 H20 N4 O5 V, 0.5C6 H14'
_chemical_formula_sum            'C29 H27 N4 O5 V'
_chemical_formula_weight         562.49
_chemical_name_systematic
;
(N-Benzoyl-N-phenylhydroxlaminato-\k^2^O,O')oxo(salicylaldehyde
isonicotinoylhydrazonato-\k^3^O,N,N')vanadium(IV) hexane hemisolvate
;
_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                102.92(3)
_cell_angle_beta                 98.52(3)
_cell_angle_gamma                113.49(3)
_cell_formula_units_Z            2
_cell_length_a                   10.071(2)
_cell_length_b                   12.016(2)
_cell_length_c                   12.966(3)
_cell_measurement_reflns_used    10306
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     1352.3(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection
;
RAPID-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2002)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12805
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0737P)^2^+0.0547P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3780
_reflns_number_total             6103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6302.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        1352.3(5)
_cod_database_code               2204821
_cod_database_fobs_code          2204821