A Synthetic Model for the Putative FeIV2O2 Diamond Core of Methane Monooxygenase Intermediate Q
Miquel Costas; Jan-Uwe Rohde; Audria Stubna; Raymond Y. N. Ho; Luca Quaroni; Eckard Münck; Lawrence Que; Journal of the American Chemical Society 123 (2001) 12931–12932; doi:10.1021/ja017204f

data_4115860
_publ_section_title
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 A Synthetic Model for the Putative FeIV2O2 Diamond Core of Methane
 Monooxygenase Intermediate Q
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12931
_journal_page_last               12932
_journal_paper_doi               10.1021/ja017204f
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        'M. Costas, Prof. L. Que'
_chemical_formula_sum            'C24 H32 F6 Fe N4 O6 S2'
_chemical_formula_weight         706.51
_chemical_name_common            99339
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 93.020(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8396(6)
_cell_length_b                   20.387(2)
_cell_length_c                   16.916(1)
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    173(2)
_cell_volume                     3044.2(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'SMART CCD Platform, Bruker''omega scans'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10695
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.726424
_exptl_absorpt_correction_type   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.158
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.040(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1033
_refine_ls_wR_factor_obs         0.0988
_reflns_number_observed          5899
_reflns_number_total             6606
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja017204f_s1.cif
_cod_data_source_block           5Me2bpmcyFe(OTf)2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.0000P] 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^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3044.3(4)
_cod_database_code               4115860