Models for Amide Ligation in Nonheme Iron Enzymes
Sanjay K. Mandal; Lawrence Que; Inorganic Chemistry 36 (1997) 5424–5425; doi:10.1021/ic970541y

data_4323692
_publ_section_title
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 Models for Amide Ligation in Nonheme Iron Enzymes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5424
_journal_page_last               5425
_journal_paper_doi               10.1021/ic970541y
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'S. Mandal/ Prof. L. Que, Jr.'
_chemical_formula_sum            'C34 H41 Cl3 Fe2 N10 O17'
_chemical_formula_weight         1079.82
_chemical_name_common            97035
_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                 108.594(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6381(2)
_cell_length_b                   23.5590(3)
_cell_length_c                   15.7021(2)
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    173(2)
_cell_volume                     4781.74(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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23349
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8472
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.194
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_obs          0.0822
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+14.6079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2375
_refine_ls_wR_factor_obs         0.2132
_reflns_number_observed          5609
_reflns_number_total             8310
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970541y_3.cif
_cod_data_source_block           3
_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^)+(0.1068P)^2^+14.6079P] 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^)+(0.1068P)^2^+14.6079P] 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_database_code               4323692