The <i>exo</i> and <i>endo</i> isomers of [<i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-diphenyl-(<i>RS</i>,<i>SR</i>)-1,2-ethanediyldiaminato]oxovanadium(IV)
Hoshina, Gakuse; Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 56 (2000) e188–e189; doi:10.1107/S0108270100004509

data_2010937
_publ_section_title
;The <i>exo</i> and <i>endo</i> isomers of
 [<i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-diphenyl-(<i>RS</i>,<i>SR</i>)-1,2-ethanediyldiaminato]oxovanadium(IV)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e188
_journal_page_last               e189
_journal_paper_doi               10.1107/S0108270100004509
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[V O (C28 H22 N2 O2)]'
_chemical_formula_moiety         'C28 H22 N2 O3 V '
_chemical_formula_sum            'C28 H22 N2 O3 V'
_chemical_formula_weight         485.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.278(2)
_cell_length_b                   11.340(3)
_cell_length_c                   15.940(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2355.1(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5646
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .454
_exptl_absorpt_correction_T_max  .915
_exptl_absorpt_correction_T_min  .881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .81
_refine_diff_density_min         -.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5417
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0505P)^2^+1.8247P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                3380
_reflns_number_total             5417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0255.cif
_cod_data_source_block           exo
_cod_original_cell_volume        2355.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H22 N2 O3 V '
_cod_database_code               2010937
_cod_database_fobs_code          2010937