Vanadium(IV) and -(V) Complexes with O,N-Chelating Aminophenolate and Pyridylalkoxide Ligands
Henk Hagen; Chris Bezemer; Jaap Boersma; Huub Kooijman; Martin Lutz; Anthony L. Spek; Gerard van Koten; Inorganic Chemistry 39 (2000) 3970–3977; doi:10.1021/ic991415s

data_4321346
_publ_contact_author_address
;
 Utrecht University
 Padualaan 8
 3584 CH Utrecht
 The Netherlands 
;
_publ_contact_author_name        ' A.L.Spek '
_publ_section_title
;
 Vanadium(IV) and -(V) Complexes with O,N-Chelating Aminophenolate and
 Pyridylalkoxide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3970
_journal_page_last               3977
_journal_paper_doi               10.1021/ic991415s
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H37 N3 O2 V, C6 H6'
_chemical_formula_sum            'C34 H43 N3 O2 V'
_chemical_formula_weight         576.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.182(3)
_cell_angle_beta                 105.618(2)
_cell_angle_gamma                107.130(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6034(3)
_cell_length_b                   13.3614(4)
_cell_length_c                   15.1044(5)
_cell_measurement_temperature    150
_cell_volume                     1551.00(10)
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18775
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+2.4593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                4437
_reflns_number_total             5418
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            ic991415s_3.cif
_cod_data_source_block           s2077a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1551.0(1)
_cod_database_code               4321346