Electron-Transfer Processes in 3,4-Diferrocenylpyrroles: Insight into a Missing Piece of the Polyferrocenyl-Containing Pyrroles Family
Goetsch, Wil R.; Solntsev, Pavlo V.; Van Stappen, Casey; Purchel, Anatolii A.; Dudkin, Semen V.; Nemykin, Victor N.; Organometallics 33 (2014) 145–; doi:10.1021/om400901w

data_4082610
_publ_section_title
;
 Electron-Transfer Processes in 3,4-Diferrocenylpyrroles: Insight into a
 Missing Piece of the Polyferrocenyl-Containing Pyrroles Family
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              145
_journal_paper_doi               10.1021/om400901w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C13 H23 I2 N Si'
_chemical_formula_sum            'C13 H23 I2 N Si'
_chemical_formula_weight         475.21
_chemical_name_common            3,4-diiodo-1-tris(isopropyl)silylpyrrol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-27 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.464(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6249(6)
_cell_length_b                   21.7670(5)
_cell_length_c                   8.7272(2)
_cell_measurement_reflns_used    10426
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1744.12(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 51
               Slice: 22.0000 - 175.0000
         Image width: 3.0000
            Exp time: 300.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 90.0000
                 XTD: 127.4000
              2theta: 0.0000

;
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.069857
_diffrn_orient_matrix_UB_12      0.005225
_diffrn_orient_matrix_UB_13      0.102700
_diffrn_orient_matrix_UB_21      0.057949
_diffrn_orient_matrix_UB_22      0.034413
_diffrn_orient_matrix_UB_23      -0.031405
_diffrn_orient_matrix_UB_31      -0.078683
_diffrn_orient_matrix_UB_32      0.029983
_diffrn_orient_matrix_UB_33      0.018150
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11690
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0.0(3)
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0254P)^2^+0.8502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                3611
_reflns_number_total             3908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400901w_si_002.cif
_cod_data_source_block           a0059
_cod_original_cell_volume        1744.12(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4082610