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_4082612
_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         'C24 H21 Fe2 N O2, (C7H8)'
_chemical_formula_sum            'C31 H29 Fe2 N O2'
_chemical_formula_weight         559.25
_chemical_name_common
;            
5-hydroxy-3,4-diferrocenyl-2,5-dihydro-1H-pyrrol-2-one 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-08-26 # Formatted by publCIF
;
_cell_angle_alpha                108.949(8)
_cell_angle_beta                 106.427(8)
_cell_angle_gamma                104.233(7)
_cell_formula_units_Z            4
_cell_length_a                   10.6624(10)
_cell_length_b                   16.3329(17)
_cell_length_c                   16.944(2)
_cell_measurement_reflns_used    7840
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.708
_cell_measurement_theta_min      2.978
_cell_volume                     2484.6(5)
_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-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHElXS-97   (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_unetI/netI     0.1817
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7840
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.708
_diffrn_reflns_theta_min         2.978
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3647
_reflns_number_total             7840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400901w_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4082612
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.890
_shelxl_version_number           2013-4
_shelx_res_checksum              69434
_shelx_hkl_checksum              48409