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

data_4323690
_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            'C43 H51 B Fe N4 O6'
_chemical_formula_weight         786.54
_chemical_name_common            96302
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.936(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4278(13)
_cell_length_b                   9.0809(7)
_cell_length_c                   27.361(2)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    173(2)
_cell_volume                     4163.7(5)
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.2314
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18717
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.13
_refine_ls_R_factor_all          0.2439
_refine_ls_R_factor_obs          0.0678
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2084
_refine_ls_wR_factor_obs         0.1243
_reflns_number_observed          2385
_reflns_number_total             7161
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic970541y_1.cif
_cod_data_source_block           1
_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^)+(0.0767P)^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^)+(0.0767P)^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_database_code               4323690