Improved Cooperativity of Spin-Labile Iron(III) Centers by Self-Assembly in Solution
Claudio Gandolfi; Christian Moitzi; Peter Schurtenberger; Grace G. Morgan; Martin Albrecht; Journal of the American Chemical Society 130 (2008) 14434–14435; doi:10.1021/ja806611y

data_4108619
_publ_section_title
;
 Improved Cooperativity of Spin-Labile Iron(III) Centers by Self-Assembly
 in Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14434
_journal_page_last               14435
_journal_paper_doi               10.1021/ja806611y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C36 H56 Fe N4 O4 , F6 P, 0.5(C3 H6 O)'
_chemical_formula_sum            'C37.5 H59 F6 Fe N4 O4.5 P'
_chemical_formula_weight         838.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.153(6)
_cell_angle_beta                 93.630(7)
_cell_angle_gamma                94.286(6)
_cell_formula_units_Z            4
_cell_length_a                   11.1076(7)
_cell_length_b                   14.3788(10)
_cell_length_c                   26.760(2)
_cell_measurement_reflns_used    22898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.47
_cell_volume                     4098.5(5)
_computing_cell_refinement       'X-Area V1.35'
_computing_data_collection       'X-Area V1.35 (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 V1.31 (Stoe & Cie, 2006)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'phi + 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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41400
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         15468
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                8977
_reflns_number_total             15468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja806611y_si_002.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C37.50 H59 F6 Fe N4 O4.50 P'
_cod_database_code               4108619