Modeling the Catalytic Site of Vanadium Bromoperoxidase: Synthesis and Structural Characterization of Intramolecularly H-bonded Vanadium(V) Oxoperoxo Complexes, [VO(O2)(NH2pyg2)]K and [VO(O2)(BrNH2pyg2)]K
Clare Kimblin; Xianhui Bu; Alison Butler; Inorganic Chemistry 41 (2002) 161–163; doi:10.1021/ic010892j

data_4317444
_publ_section_title
;
 Modeling the Catalytic Site of Vanadium Bromoperoxidase: Synthesis and
 Structural Characterization of Intramolecularly H-bonded Vanadium(V)
 Oxoperoxo Complexes, [VO(O2)(NH2pyg2)]K and [VO(O2)(BrNH2pyg2)]K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              161
_journal_page_last               163
_journal_paper_doi               10.1021/ic010892j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C10 H12 Br K N3 O8 V'
_chemical_formula_weight         472.18
_chemical_name_systematic
;
  ?
;
_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_method           SHELXL
_cell_angle_alpha                103.680(5)
_cell_angle_beta                 102.750(5)
_cell_angle_gamma                91.286(5)
_cell_formula_units_Z            4
_cell_length_a                   7.563(3)
_cell_length_b                   14.446(5)
_cell_length_c                   14.600(5)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14373
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    3.634
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_F_000             936
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5872
_refine_ls_number_restraints     5
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_refine_ls_restrained_S_obs      1.228
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_obs          0.0499
_refine_ls_shift/esd_max         0.160
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_obs         0.1227
_reflns_number_observed          3780
_reflns_number_total             5873
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010892j_2.cif
_cod_data_source_block           datam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1506.9(9)
_cod_database_code               4317444