Molecular and Electronic Structure of the Square Planar Bis(o-amidobenzenethiolato)iron(III) Anion and Its Bis(o-quinoxalinedithiolato)iron(III) Analogue
Nabarun Roy; Stephen Sproules; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt; Inorganic Chemistry 47 (2008) 10911–10920; doi:10.1021/ic801109n

data_4306271
_publ_section_title
;
Molecular and Electronic Structure of the Square Planar
Bis(o-amidobenzenethiolato)iron(III) Anion and Its
Bis(o-quinoxalinedithiolato)iron(III) Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10911
_journal_page_last               10920
_journal_paper_doi               10.1021/ic801109n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[C24 H20 P]+, (C40 H40 Fe F10 N2 S2)-, Et2O'
_chemical_formula_sum            'C68 H70 F10 Fe N2 O P S2'
_chemical_formula_weight         1272.20
_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                101.401(3)
_cell_angle_beta                 101.972(3)
_cell_angle_gamma                98.963(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3294(4)
_cell_length_b                   14.5221(4)
_cell_length_c                   17.4224(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3165.18(17)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'920 images at 1.0 deg. stepwise rotation in omega and phi, 60 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76749
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2006/1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         20162
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0381P)^2^+3.7786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                14735
_reflns_number_total             20162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801109n_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        3165.18(16)
_cod_database_code               4306271