(Acetylacetone 3-hydroxy-2-naphthoylhydrazonato-κ^3^<i>O</i>,<i>N</i>',<i>O</i>')(methoxo-κ<i>O</i>)oxidovanadate(V)
Wong, Hon Wee; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1021–; doi:10.1107/S1600536810028898

data_2227030
_publ_section_title
;
 (Acetylacetone
 3-hydroxy-2-naphthoylhydrazonato-\k^3^<i>O</i>,<i>N</i>',<i>O</i>')(methoxo-\k<i>O</i>)oxidovanadate(V)
;
_journal_coeditor_code           NK2050
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1021
_journal_paper_doi               10.1107/S1600536810028898
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[V (C16 H14 N2 O3) (C H3 O) O]'
_chemical_formula_moiety         'C17 H17 N2 O5 V'
_chemical_formula_sum            'C17 H17 N2 O5 V'
_chemical_formula_weight         380.27
_chemical_name_systematic
;
(Acetylacetone
3-hydroxy-2-naphthoylhydrazonato-\k^3^<i>O</i>,<i>N</i>',<i>O</i>')(methoxo-
\k<i>O</i>)oxidovanadate(V)
;
_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                86.6180(10)
_cell_angle_beta                 70.8210(10)
_cell_angle_gamma                85.9740(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7379(8)
_cell_length_b                   9.7753(10)
_cell_length_c                   11.4411(11)
_cell_measurement_reflns_used    2783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     814.77(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7840
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0499P)^2^+0.2795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3013
_reflns_number_total             3716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2050.cif
_cod_data_source_block           I
_cod_database_code               2227030
_cod_database_fobs_code          2227030