Synthesis, Characterization, X-ray Crystal Structure, DFT Calculations, and Catalytic Properties of a Dioxidovanadium(V) Complex Derived from Oxamohydrazide and Pyridoxal: A Model Complex of Vanadate-Dependent Bromoperoxidase.
Das, Chandrima; Adak, Piyali; Mondal, Satyajit; Sekiya, Ryo; Kuroda, Reiko; Gorelsky, Serge I.; Chattopadhyay, Shyamal Kumar; Inorganic chemistry 53 (2014) 11426–11437; doi:10.1021/ic501216d

data_4341312
_publ_section_title
;
 Synthesis, Characterization, X-ray Crystal Structure, DFT Calculations,
 and Catalytic Properties of a Dioxidovanadium(V) Complex Derived from
 Oxamohydrazide and Pyridoxal: A Model Complex of Vanadate-Dependent
 Bromoperoxidase.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11426
_journal_page_last               11437
_journal_paper_doi               10.1021/ic501216d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C10 H10 N4 O6 V, C6 H16 N'
_chemical_formula_sum            'C16 H26 N5 O6 V'
_chemical_formula_weight         435.36
_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_date             2011-12-14T20:27:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.371(2)
_cell_angle_beta                 83.963(2)
_cell_angle_gamma                81.757(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2552(7)
_cell_length_b                   10.1594(9)
_cell_length_c                   12.6455(11)
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.74
_cell_volume                     974.11(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6018
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
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_refine_diff_density_max         0.89
_refine_diff_density_min         -0.412
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0679P)^2^+0.5980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                3719
_reflns_number_total             4238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501216d_si_001.cif
_cod_data_source_block           SKC-CD-V-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_diffrn_radiation_probe' value 'X-ray' changed to
'x-ray' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341312.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341312