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

data_4323691
_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_formula_sum            'C49 H55 B Fe N4 O4'
_chemical_formula_weight         830.63
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4635(2)
_cell_length_b                   23.8909(4)
_cell_length_c                   39.7436(4)
_cell_measurement_temperature    173(2)
_cell_volume                     8985.7(3)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15715
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.383
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             3520
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.991
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         15715
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         -0.024
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1569
_refine_ls_wR_factor_obs         0.1278
_reflns_number_observed          8740
_reflns_number_total             15715
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970541y_2.cif
_cod_data_source_block           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^)+(0.0694P)^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^)+(0.0694P)^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               4323691