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_2010938
_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           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.671(6)
_cell_length_b                   21.635(7)
_cell_length_c                   12.565(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.4
_cell_volume                     4804(3)
_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  .024
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5807
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .445
_exptl_absorpt_correction_T_max  .912
_exptl_absorpt_correction_T_min  .787
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .2
_refine_diff_density_max         .75
_refine_diff_density_min         -.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5516
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0776P)^2^+11.0899P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .193
_reflns_number_gt                4206
_reflns_number_total             5516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0255.cif
_cod_data_source_block           endo
_cod_original_cell_volume        4803(2)
_cod_database_code               2010938
_cod_database_fobs_code          2010938