(4-Methylbenzohydrazidato-κ^2^<i>N</i>',<i>O</i>)[2-(4-methylbenzoylhydrazinylidene-κ^2^<i>N</i>,<i>O</i>)-3-phenylpropionato(2{-})]oxidovanadium(V) methanol monosolvate
Wong, Hon Wee; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m481–; doi:10.1107/S1600536810011372

data_2225483
_publ_section_title
;
 (4-Methylbenzohydrazidato-\k^2^<i>N</i>',<i>O</i>)[2-(4-methylbenzoylhydrazinylidene-\k^2^<i>N</i>,<i>O</i>)-3-phenylpropionato(2{-})]oxidovanadium(V)
 methanol monosolvate
;
_journal_coeditor_code           BT5227
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m481
_journal_paper_doi               10.1107/S1600536810011372
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[V (C8 H9 N2 O) (C17 H14 N2 O3) O], C H4 O'
_chemical_formula_moiety         'C25 H23 N4 O5 V, C H4 O'
_chemical_formula_sum            'C26 H27 N4 O6 V'
_chemical_formula_weight         542.46
_chemical_name_systematic
;
(4-Methylbenzohydrazidato-\k^2^<i>N</i>',<i>O</i>)[2-(4-
methylbenzoylhydrazinylidene-\k^2^<i>N</i>,<i>O</i>)-3-
phenylpropionato(2-)]oxidovanadium(V) methanol monosolvate
;
_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                95.769(2)
_cell_angle_beta                 96.708(2)
_cell_angle_gamma                109.675(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2770(2)
_cell_length_b                   11.2558(2)
_cell_length_c                   13.4691(3)
_cell_measurement_reflns_used    2688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.5
_cell_volume                     1300.48(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12503
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5956
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.2209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                3843
_reflns_number_total             5956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5227.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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               2225483
_cod_database_fobs_code          2225483