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_4317443
_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 H15 K N3 O9 V'
_chemical_formula_weight         411.29
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.611(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.840(8)
_cell_length_b                   7.434(2)
_cell_length_c                   16.713(5)
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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
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_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8955
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.64
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_exptl_crystal_density_diffrn    1.776
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_refine_diff_density_min         -0.270
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_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      0.973
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_obs          0.0333
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_refine_ls_shift/esd_mean        0.002
_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         0.0920
_refine_ls_wR_factor_obs         0.0844
_reflns_number_observed          2676
_reflns_number_total             3453
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010892j_1.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        3076.6(16)
_cod_database_code               4317443