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_7011794
_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         'C18 H10 Fe N4 '
_chemical_formula_sum            'C18 H10 Fe N4'
_chemical_formula_weight         338.15
_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'
_cell_angle_alpha                90.21(5)
_cell_angle_beta                 105.49(3)
_cell_angle_gamma                71.15(3)
_cell_formula_units_Z            2
_cell_length_a                   9.691(3)
_cell_length_b                   10.043(5)
_cell_length_c                   8.646(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     764.3(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 1.0017
_diffrn_measured_fraction_theta_max 1.0017
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3717
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.10
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3208
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                3208
_reflns_number_total             3208
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b204168e.txt
_cod_data_source_block
2,5-Dicyano-3,4-diferrocenyl-hexa-2,4-dienedinitrile
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C18 H10 Fe N4 '
_cod_database_code               7011794