Mono- and diferrocenyl complexes with electron-accepting moieties formed by the reaction of ferrocenylalkynes with tetracyanoethylene
Mochida, Tomoyuki; Yamazaki, Shizue; Journal of the Chemical Society, Dalton Transactions  (2002) 3559–; doi:10.1039/b204168e

data_7011796
_publ_section_title
;
 Mono- and diferrocenyl complexes with electron-accepting moieties
 formed by the reaction of ferrocenylalkynes with tetracyanoethylene
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3559
_journal_paper_doi               10.1039/b204168e
_journal_year                    2002
_chemical_formula_moiety         'C33 H18 Fe2 N6 '
_chemical_formula_sum            'C33 H18 Fe2 N6'
_chemical_formula_weight         610.24
_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'
_cell_angle_alpha                106.062(12)
_cell_angle_beta                 99.238(12)
_cell_angle_gamma                91.081(10)
_cell_formula_units_Z            2
_cell_length_a                   7.570(4)
_cell_length_b                   13.463(7)
_cell_length_c                   13.906(8)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     1341.2(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9759
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14598
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.73
_refine_ls_extinction_coef       157.2(48)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5994
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.007Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                4445
_reflns_number_total             5993
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b204168e.txt
_cod_data_source_block
'_Dicyano-ferrocenyl-ferrocenylethynyl-hexa-dienedinitrile'
_cod_original_cell_volume        1341.2(12)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C33 H18 Fe2 N6 '
_cod_database_code               7011796