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_4319849
_publ_section_title
;
 Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses,
 Structures, and Reactivities of Iron(II)-Monoanionic Catecholate
 Complexes
;
_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     'C21 H24 Cl Fe N6 O6'
_chemical_formula_moiety         'C21 H24 Cl Fe N6 O6'
_chemical_formula_structural     'C21 H24 Cl Fe N6 O6'
_chemical_formula_sum            'C21 H24 Cl Fe N6 O6'
_chemical_formula_weight         547.76
_chemical_name_common            40205
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.934(4)
_cell_length_b                   16.54(15)
_cell_length_c                   12.408(4)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    177(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      14.0
_cell_volume                     2404(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      177(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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5800
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red-black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0976
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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^)+(0.0579P)^2^+1.1353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1512
_refine_ls_wR_factor_obs         0.1290
_reflns_number_observed          3776
_reflns_number_total             5800
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001185d_4.cif
_cod_data_source_block           40205
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0579P)^2^+1.1353P] 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^)+(0.0579P)^2^+1.1353P] 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        2404.1(25)
_cod_database_code               4319849