(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')oxo(<i>N</i>-vanillylidenetyrosinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')vanadium(IV) methanol solvate monohydrate
Bu-Qin Jing; Lian-Zhi Li; Da-Qi Wang; Tao Xu; Acta Crystallographica Section E 61 (2005) m2106–m2108; doi:10.1107/S1600536805029855

data_2207004
_publ_section_title
;(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')oxo(<i>N</i>-vanillylidenetyrosinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')vanadium(IV)
 methanol solvate monohydrate
;
_journal_coeditor_code           LH6492
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2106
_journal_page_last               m2108
_journal_paper_doi               10.1107/S1600536805029855
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H23 N3 O6 V, C H4 O, H2 O'
_chemical_formula_moiety         'C27 H23 N3 O6 V, C H4 O, H2 O'
_chemical_formula_sum            'C28 H29 N3 O8 V'
_chemical_formula_weight         586.48
_chemical_name_systematic
;
(N-vanillylidenetyrosinato-\k^3^O,N,O')(2,2'-bipyridine-\k^2^N,N')
oxovanadium(IV) methanol solvate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 128.638(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.574(3)
_cell_length_b                   20.210(5)
_cell_length_c                   14.919(3)
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.507
_cell_measurement_theta_min      2.2525
_cell_volume                     2725.8(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14191
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+2.8698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                2831
_reflns_number_total             4796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6492.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        2725.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207004
_cod_database_fobs_code          2207004