(<small>L</small>-Histidinato-κ^3^<i>N</i>,<i>N</i>,<i>O</i>)(<small>L</small>-histidine-κ^2^<i>N</i>,<i>O</i>)oxidovanadium(IV) perchlorate monohydrate
Mohammad K. Islam; Chieko Tsuboya; Yoshitaro Miyashita; Ken-ichi Okamoto; Kan Kanamori; Acta Crystallographica Section E 63 (2007) m1052–m1054; doi:10.1107/S1600536807010744

data_2212938
_publ_section_title
;(<small>L</small>-Histidinato-\k^3^<i>N</i>,<i>N</i>,<i>O</i>)(<small>L</small>-histidine-\k^2^<i>N</i>,<i>O</i>)oxidovanadium(IV)
 perchlorate monohydrate
;
_journal_coeditor_code           IS2151
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1052
_journal_page_last               m1054
_journal_paper_doi               10.1107/S1600536807010744
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[V O (C6 H8 N3 O2) (C6 H9 N3 O2)], Cl O4, H2 O'
_chemical_formula_moiety         'C12 H17 N6 O5 V +, Cl O4 -, H2 O'
_chemical_formula_sum            'C12 H19 Cl N6 O10 V'
_chemical_formula_weight         493.71
_chemical_name_common
;
(L-Histidinato-\k^3^N,N,O)(L-histidine-\k^2^N,O)oxovanadium(IV) perchlorate
monohydrate
;
_chemical_name_systematic
;
(\a-amino-4-imidazolepropionato-\k^3^N,N,O)[\a-amino-3-(1H-imidazol-3-ium-
5-yl)propionato-\k^2^N,O]oxovanadium(IV) perchlorate monohydrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.5044(2)
_cell_length_b                   25.4158(8)
_cell_length_c                   7.2779(2)
_cell_measurement_reflns_used    6453
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1943.04(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution
;SIR97 (Altomare <i>et al.</i>,  1999)
and DIRDIF99 (Beurskens <i>et al.</i>,  1999)
;
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15642
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.49
_refine_ls_abs_structure_details 'Flack (1983), 1892 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4461
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                4296
_reflns_number_total             4461
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2151.cif
_cod_data_source_block           I
_cod_database_code               2212938
_cod_database_fobs_code          2212938