Crystal structure of a metal ion-bound oxoiron(IV) complex and implications for biological electron transfer.
Fukuzumi, Shunichi; Morimoto, Yuma; Kotani, Hiroaki; Naumov, Pance; Lee, Yong-Min; Nam, Wonwoo; Nature chemistry 2 (2010) 756–759; doi:10.1038/nchem.731

data_1508085
_publ_section_title
;
 Crystal structure of a metal ion-bound oxoiron(IV) complex and
 implications for biological electron transfer.
;
_journal_issue                   9
_journal_name_full               'Nature chemistry'
_journal_page_first              756
_journal_page_last               759
_journal_paper_doi               10.1038/nchem.731
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         C18H33F12FeN4O14S4Sc.CH3CN
_chemical_formula_sum            'C20 H36 F12 Fe N5 O14 S4 Sc'
_chemical_formula_weight         1027.59
_chemical_name_systematic
;
 (1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(oxo)iron(IV)
tris(trifluoromethanesulfonate)(hydroxo)scandium(III) acetonitrile solvate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.337(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3656(11)
_cell_length_b                   16.4492(13)
_cell_length_c                   19.9866(17)
_cell_measurement_temperature    293(2)
_cell_volume                     4053.7(6)
_computing_cell_refinement       'APEX2 software (Bruker, 2007)'
_computing_data_collection       'APEX2 software (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART APEX2 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer confocal TXS mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+1.6777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                5005
_reflns_number_total             6760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.731-s2.cif
_cod_data_source_block           fuku1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1508085