Di-μ-oxido-bis{[(<i>R</i>,<i>R</i>)-(+)-1-amino-2-(3-methoxy-2-oxidobenzylideneamino-κ^2^<i>O</i>^2^,<i>N</i>)-1,2-diphenylethane-κ<i>N</i>]oxidovanadium(V)} dihydrate
Romanowski, Grzegorz; Lis, Tadeusz; Acta Crystallographica Section E 64 (2008) m886–m887; doi:10.1107/S1600536808014396

data_2218845
_publ_section_title
;Di-\m-oxido-bis{[(<i>R</i>,<i>R</i>)-(+)-1-amino-2-(3-methoxy-2-oxidobenzylideneamino-\k^2^<i>O</i>^2^,<i>N</i>)-1,2-diphenylethane-\k<i>N</i>]oxidovanadium(V)}
 dihydrate
;
_journal_coeditor_code           XU2414
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m886
_journal_page_last               m887
_journal_paper_doi               10.1107/S1600536808014396
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[V2 (C22 H21 N2 O2)2 O4], 2H2 O'
_chemical_formula_moiety         'C44 H42 N4 O8 V2, 2(H2 O)'
_chemical_formula_sum            'C44 H46 N4 O10 V2'
_chemical_formula_weight         892.73
_chemical_name_systematic
;
Di-\m-oxido-bis{[(<i>R</i>,<i>R</i>)-(+)-1-amino-2-(3-methoxy-2-
oxidobenzylideneamino-\k^2^<i>O</i>^2^,<i>N</i>)-1,2-diphenylethane-
\k<i>N</i>]oxidovanadium(V)} dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.328(4)
_cell_length_b                   16.950(7)
_cell_length_c                   25.490(10)
_cell_measurement_reflns_used    12243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     4030(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27320
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.53
_diffrn_reflns_theta_min         3.13
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multifaced
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details 'Flack (1983), 2905 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.007(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0480
_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^)+(0.009P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                3677
_reflns_number_total             7083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2414.cif
_cod_data_source_block           I
_cod_database_code               2218845
_cod_database_fobs_code          2218845