Aqua[<i>N</i>,<i>N</i>'-ethylenebis(<i>o</i>-vanillylideniminato-κ^2^<i>N</i>,<i>O</i>)]oxovanadium(IV) monohydrate
Buqin Jing; Lianzhi Li; Daqi Wang; Tao Xu; Xinglin Guo; Acta Crystallographica Section E 61 (2005) m2244–m2246; doi:10.1107/S1600536805031843

data_2200003
_publ_section_title
;Aqua[<i>N</i>,<i>N</i>'-ethylenebis(<i>o</i>-vanillylideniminato-\k^2^<i>N</i>,<i>O</i>)]oxovanadium(IV)
 monohydrate
;
_journal_coeditor_code           AC6209
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2244
_journal_page_last               m2246
_journal_paper_doi               10.1107/S1600536805031843
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[V (C18 H18 N2 O4) O (H2 O)], H2 O'
_chemical_formula_moiety         'C18 H20 N2 O6 V, H2 O'
_chemical_formula_sum            'C18 H22 N2 O7 V'
_chemical_formula_weight         429.32
_chemical_melting_point          295
_chemical_name_systematic
;
aqua{6,6'-dimethoxy-2,2'-[1,2-ethanediylbis(nitrilomethylidyne)]diphenolato-
\k^2^N,O}oxovanadium(IV) monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.086(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.613(7)
_cell_length_b                   6.701(4)
_cell_length_c                   22.383(12)
_cell_measurement_reflns_used    1765
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.5625
_cell_measurement_theta_min      3.174
_cell_volume                     1887.0(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9439
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0499P)^2^+0.8719P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1977
_reflns_number_total             3311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1886.9(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200003
_cod_database_fobs_code          2200003