<i>cis</i>-Chloridobis(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')oxidovanadium(IV) chloride ethanol monosolvate monohydrate
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Golabi, Elyas; Gholamzadeh, Mohammad Amin; Acta Crystallographica Section E 68 (2012) m1311–m1312; doi:10.1107/S1600536812040251

data_2236352
_publ_section_title
;
 <i>cis</i>-Chloridobis(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')oxidovanadium(IV)
 chloride ethanol monosolvate monohydrate
;
_journal_coeditor_code           HY2588
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1311
_journal_page_last               m1312
_journal_paper_doi               10.1107/S1600536812040251
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[V Cl O (C12 H12 N2)2] Cl, C2 H6 O, H2 O'
_chemical_formula_moiety         'C24 H24 Cl N4 O V +, Cl -, C2 H6 O, H2 O'
_chemical_formula_sum            'C26 H32 Cl2 N4 O3 V'
_chemical_formula_weight         570.40
_chemical_name_systematic
;
<i>cis</i>-Chloridobis(4,4'-dimethyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')oxidovanadium(IV) chloride ethanol monosolvate
monohydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.711(2)
_cell_angle_beta                 72.401(2)
_cell_angle_gamma                81.381(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6955(11)
_cell_length_b                   10.9905(12)
_cell_length_c                   14.5739(17)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.0
_cell_volume                     1377.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12257
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.091
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+3.9160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                4398
_reflns_number_total             5363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2588.cif
_cod_data_source_block           I
_cod_database_code               2236352
_cod_database_fobs_code          2236352