Aquaoxobis(quinoline-2-carboxylato-<i>N,O</i>)vanadium(IV) ethanol hemisolvate
Okabe, Nobuo; Muranishi, Yasunori; Acta Crystallographica Section E 58 (2002) m287–m289; doi:10.1107/S1600536802008619

data_2201068
_publ_section_title
;
 Aquaoxobis(quinoline-2-carboxylato-<i>N,O</i>)vanadium(IV) ethanol
 hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m287
_journal_page_last               m289
_journal_paper_doi               10.1107/S1600536802008619
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[V O (C10 H6 N O2)2 (H2 O)]2, C2 H5 O H'
_chemical_formula_moiety         '2C20 H14 N2 O6 V, C2 H6 O'
_chemical_formula_sum            'C42 H34 N4 O13 V2'
_chemical_formula_weight         904.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.94(2)
_cell_angle_beta                 93.58(2)
_cell_angle_gamma                101.33(3)
_cell_formula_units_Z            2
_cell_length_a                   11.745(3)
_cell_length_b                   16.727(6)
_cell_length_c                   10.425(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      10.5
_cell_volume                     1905.3(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation & Rigaku Corporation, 1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9184
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.32
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928.0
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.91
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8754
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.081P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                2975
_reflns_number_total             8754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_database_code               2201068