Atropisomeric 3,3′,4,4′,5,5′-Hexaferrocenyl-2,2′-bithiophene: Synthesis, Solid-State Structure, and Electrochemistry
Speck, J. Matthäus; Schaarschmidt, Dieter; Lang, Heinrich; Organometallics 31 (2012) 1975–; doi:10.1021/om201266y

data_4076500
_publ_section_title
;
 Atropisomeric
 3,3&#x2032;,4,4&#x2032;,5,5&#x2032;-Hexaferrocenyl-2,2&#x2032;-bithiophene:
 Synthesis, Solid-State Structure, and Electrochemistry
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1975
_journal_paper_doi               10.1021/om201266y
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C68 H54 Fe6 S2, 1.5(C7 H8)'
_chemical_formula_sum            'C78.5 H66 Fe6 S2'
_chemical_formula_weight         1408.53
_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                77.124(7)
_cell_angle_beta                 82.581(7)
_cell_angle_gamma                68.966(8)
_cell_formula_units_Z            2
_cell_length_a                   13.1164(12)
_cell_length_b                   14.1721(12)
_cell_length_c                   17.7987(14)
_cell_measurement_reflns_used    7627
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.4718
_cell_measurement_theta_min      2.9627
_cell_volume                     3006.0(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Gemini S'
_diffrn_measurement_method       '\w 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20973
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         11569
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                7694
_reflns_number_total             11569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201266y_si_002.cif
_cod_data_source_block           exp_113
_cod_original_cell_volume        3006.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78.50 H66 Fe6 S2'
_cod_database_code               4076500