Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses, Structures, and Reactivities of Iron(II)-Monoanionic Catecholate Complexes
Du-Hwan Jo; Yu-Min Chiou; Lawrence Que; Inorganic Chemistry 40 (2001) 3181–3190; doi:10.1021/ic001185d

data_4319847
_publ_section_title
;
 Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses,
 Structures, and Reactivities of Iron(II)-Monoanionic Catecholate
 Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3181
_journal_page_last               3190
_journal_paper_doi               10.1021/ic001185d
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Prof. L. Que'
_chemical_formula_analytical     'C51 H48 B Fe N4 O2'
_chemical_formula_moiety         'C51 H48 B Fe N4 O2'
_chemical_formula_structural     'C51 H48 B Fe N4 O2'
_chemical_formula_sum            'C51 H48 B Fe N4 O2'
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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                89.65(7)
_cell_angle_beta                 85.33(7)
_cell_angle_gamma                81.43(4)
_cell_formula_units_Z            2
_cell_length_a                   9.696(4)
_cell_length_b                   14.704(7)
_cell_length_c                   15.315(13)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    570(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      15.0
_cell_volume                     2152(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      570(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0603
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.396
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_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark purple-blue'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.70
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_exptl_crystal_size_min          0.45
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         8415
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.6993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1094
_refine_ls_wR_factor_obs         0.0956
_reflns_number_observed          5818
_reflns_number_total             8415
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001185d_2.cif
_cod_data_source_block           40206
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.6993P] 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^)+(0.0237P)^2^+0.6993P] 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        2151.9(23)
_cod_database_code               4319847