[<i>N</i>,<i>N</i>'-Ethylenebis(3-<i>tert</i>-butyl-5-methylsalicylideneaminato)]oxovanadium(IV)
Haas, Geoffrey; Schimek, George L.; Pennington, William T.; Kolis, Joseph W.; Acta Crystallographica Section C 54 (1998) 1263–1265; doi:10.1107/S0108270198003990

data_2007621
_publ_section_title
'[<i>N</i>,<i>N</i>'-Ethylenebis(3-<i>tert</i>-butyl-5-methylsalicylideneaminato)]oxovanadium(IV)'
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1263
_journal_page_last               1265
_journal_paper_doi               10.1107/S0108270198003990
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[V1 O1 (C26 H34 N2 O2)]'
_chemical_formula_sum            'C26 H34 N2 O3 V'
_chemical_formula_weight         473.51
_chemical_name_systematic
;
N,N'-ethylenebis(3-t-butyl-5-methyl-salicylideneaminato)oxovanadium(IV)
;
_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_type_scat_source           'Cromer & Waber (1974)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                96.44(3)
_cell_angle_beta                 96.71(3)
_cell_angle_gamma                109.50(3)
_cell_formula_units_Z            2
_cell_length_a                   12.661(5)
_cell_length_b                   13.816(6)
_cell_length_c                   7.930(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      9.3
_cell_volume                     1281.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4736
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2953
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0616
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                2953
_reflns_number_total             4511
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            fr1114.cif
_cod_data_source_block           BDO712
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C26 H34 N2 O3 V1 '
_cod_database_code               2007621