(4-Bromo-2-{[2-(morpholin-4-yl)ethylimino]methyl}phenolato)dioxidovanadium(V)
Wang, Chen-Yi; Wu, Xiang; Cao, Feng; Yuan, Cai-Jun; Acta Crystallographica Section E 67 (2011) m1330–; doi:10.1107/S1600536811035240

data_2231937
_publ_section_title
;
 (4-Bromo-2-{[2-(morpholin-4-yl)ethylimino]methyl}phenolato)dioxidovanadium(V)
;
_journal_coeditor_code           IS2767
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1330
_journal_paper_doi               10.1107/S1600536811035240
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[V (C13 H16 Br N2 O2) O2]'
_chemical_formula_moiety         'C13 H16 Br N2 O4 V'
_chemical_formula_sum            'C13 H16 Br N2 O4 V'
_chemical_formula_weight         395.13
_chemical_name_systematic
;
(4-Bromo-2-{[2-(morpholin-4-yl)ethylimino]methyl}phenolato)dioxidovanadium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.372(3)
_cell_length_b                   6.0892(15)
_cell_length_c                   11.372(3)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.7
_cell_volume                     1468.1(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11267
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_T_max  0.6652
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2058
_reflns_number_total             3204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2767.cif
_cod_data_source_block           I
_cod_original_cell_volume        1468.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231937
_cod_database_fobs_code          2231937