Unusual Condensation of 3-Thia[5](1,1')ferrocenophane-1,5-dione with Glyoxal. Formation of [1.1](2,3)Thiopheno(1,1')ferrocenophane-1,7-dione
Yuji Miyahara; Emi Nishimura; Takashi Sugimura; Journal of Organic Chemistry 73 (2008) 1783–1786; doi:10.1021/jo702335w

data_4023306
_publ_section_title
;
 Unusual Condensation of 3-Thia[5](1,1')ferrocenophane-1,5-dione with
 Glyoxal. Formation of [1.1](2,3)Thiopheno(1,1')ferrocenophane-1,7-dione
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1783
_journal_page_last               1786
_journal_paper_doi               10.1021/jo702335w
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C14 H12 Fe O2 S '
_chemical_formula_sum            'C14 H12 Fe O2 S'
_chemical_formula_weight         300.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Jul 11 11:53:16 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                111.526(3)
_cell_angle_beta                 94.610(3)
_cell_angle_gamma                106.651(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2458(5)
_cell_length_b                   8.5642(8)
_cell_length_c                   10.4954(9)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      4.0
_cell_volume                     567.74(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9809
_diffrn_measured_fraction_theta_max 0.9809
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5009
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2521
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.11700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2420
_reflns_number_total             2521
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo702335w-File002_1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C14 H12 Fe O2 S '
_cod_database_code               4023306