Influence of steric hindrance on the core geometry and sulfoxidation chemistry of carboxylate-rich diiron(II) complexes.
Reisner, Erwin; Abikoff, Tanya C.; Lippard, Stephen J.; Inorganic chemistry 46 (2007) 10229–10240; doi:10.1021/ic7014176

data_4339389
_publ_section_title
;
 Influence of steric hindrance on the core geometry and sulfoxidation
 chemistry of carboxylate-rich diiron(II) complexes.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10229
_journal_page_last               10240
_journal_paper_doi               10.1021/ic7014176
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C96 H79 Fe2 N O8 S, C4.5 H5.5 Cl3.5'
_chemical_formula_sum            'C100.5 H84.5 Cl3.5 Fe2 N O8 S'
_chemical_formula_weight         1702.03
_chemical_name_common            '[Fe2(O2CArTol)4(pyCH2SPh)]'
_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                 96.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5043(10)
_cell_length_b                   26.2368(15)
_cell_length_c                   21.0392(12)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.27
_cell_volume                     9060.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1316
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108041
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         13014
_refine_ls_number_restraints     1137
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1182P)^2^+16.7769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                8537
_reflns_number_total             13014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014176-file003.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C100.50 H84.50 Cl3.50 Fe2 N O8 S'
_cod_database_code               4339389