Crystal Structure of a Synthetic High-Valent Complex with an Fe2(μ-O)2 Diamond Core. Implications for the Core Structures of Methane Monooxygenase Intermediate Q and Ribonucleotide Reductase Intermediate X
Hua-Fen Hsu; Yanhong Dong; Lijin Shu; Victor G. Young; Lawrence Que; Journal of the American Chemical Society 121 (1999) 5230–5237; doi:10.1021/ja983666q

data_4116408
_publ_section_title
;
 Crystal Structure of a Synthetic High-Valent Complex with an Fe2(\m-O)2
 Diamond Core. Implications for the Core Structures of Methane
 Monooxygenase Intermediate Q and Ribonucleotide Reductase Intermediate X
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5230
_journal_page_last               5237
_journal_paper_doi               10.1021/ja983666q
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'Dr. H.-F. Hsu / Prof. L. Que, Jr.'
_chemical_formula_sum            'C57 H80 Cl3 Fe2 N8 O17'
_chemical_formula_weight         1367.34
_chemical_name_common            98089b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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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                 111.945(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5143(2)
_cell_length_b                   18.7538(1)
_cell_length_c                   20.7147(2)
_cell_measurement_temperature    173(2)
_cell_volume                     6310.95(11)
_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
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
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_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       Block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.316
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5522
_refine_ls_number_restraints     6
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_refine_ls_restrained_S_obs      1.106
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_refine_ls_R_factor_obs          0.0603
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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^)+(0.0681P)^2^+18.1545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_obs         0.1465
_reflns_number_observed          4328
_reflns_number_total             5522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983666q.cif
_cod_data_source_block           98089b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+18.1545P] 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^)+(0.0681P)^2^+18.1545P] 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        6310.95(10)
_cod_database_code               4116408