Model for the Cofactor Formation Reaction of E. Coli Ribonucleotide Reductase. From a Diiron(II) Precursor to an FeIIIFeIV Species via a Peroxo Intermediate
Vicki L. MacMurdo; Hui Zheng; Lawrence Que; Inorganic Chemistry 39 (2000) 2254–2255; doi:10.1021/ic991482m

data_4321000
_publ_section_title
;
 Model for the Cofactor Formation Reaction of E. Coli Ribonucleotide
 Reductase. From a Diiron(II) Precursor to an FeIIIFeIV Species via a
 Peroxo Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2254
_journal_page_last               2255
_journal_paper_doi               10.1021/ic991482m
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'V. MacMurdo / Prof. L. Que'
_chemical_formula_sum            'C50 H62 Cl2 Fe2 N12 O10'
_chemical_formula_weight         1173.72
_chemical_name_common            98051
_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                112.663(1)
_cell_angle_beta                 107.952(1)
_cell_angle_gamma                96.141(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5338(2)
_cell_length_b                   11.6035(2)
_cell_length_c                   12.0914(1)
_cell_measurement_temperature    173(2)
_cell_volume                     1372.80(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9902
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.6133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1113
_refine_ls_wR_factor_obs         0.1027
_reflns_number_observed          3703
_reflns_number_total             4742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991482m.cif
_cod_data_source_block           98051
_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.

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^)+(0.0494P)^2^+0.6133P] 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^)+(0.0494P)^2^+0.6133P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321000