Electron-Rich Piano-Stool Iron σ-Acetylides. Electronic Structures of Arylalkynyl Iron(III) Radical Cations
Paul, Frédéric; Toupet, Loic; Thépot, Jean-Yves; Costuas, Karine; Halet, Jean-François; Lapinte, Claude; Organometallics 24 (2005) 5464–5478; doi:10.1021/om0505108

data_4076053
_publ_section_title
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 Electron-Rich Piano-Stool Iron \s-Acetylides. Electronic Structures of
 Arylalkynyl Iron(III) Radical Cations
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_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5464
_journal_page_last               5478
_journal_paper_doi               10.1021/om0505108
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C45 H47 Br F6 Fe O P3'
_chemical_formula_weight         946.50
_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                 94.3820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3126(2)
_cell_length_b                   16.3293(2)
_cell_length_c                   16.7496(2)
_cell_measurement_temperature    120(1)
_cell_volume                     4175.89(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9536
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.495
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.816
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+22.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                7986
_reflns_number_total             9536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0505108si20050621_123942.cif
_cod_data_source_block           fp212br
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4175.90(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4076053