Synthesis and EPR Characterization of New Models for the One-Electron Reduced Molybdenum Site of Sulfite Oxidase
Katrina Peariso; Balwant S. Chohan; Carl J. Carrano; Martin L. Kirk; Inorganic Chemistry 42 (2003) 6194–6203; doi:10.1021/ic034478q

data_4314366
_publ_section_title
;
 Synthesis and EPR Characterization of New Models for the One-Electron
 Reduced Molybdenum Site of Sulfite Oxidase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6194
_journal_page_last               6203
_journal_paper_doi               10.1021/ic034478q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C20 H25 Mo N4 O S3'
_chemical_formula_weight         529.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.016(5)
_cell_length_b                   15.029(8)
_cell_length_c                   19.858(12)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.11
_cell_volume                     4481(4)
_computing_cell_refinement       'Siemens XSCANS'
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_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  n/a
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_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
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_exptl_crystal_colour            dark_green
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_obs          0.0518
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+7.8686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1606
_refine_ls_wR_factor_obs         0.1155
_reflns_number_observed          2350
_reflns_number_total             3914
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034478qsi20030507_060324.cif
_cod_data_source_block           bc09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+7.8686P] 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^)+(0.0584P)^2^+7.8686P] 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        4481.7(39)
_cod_database_code               4314366