Reaction of N,N'-dimethylimidazolidine-2-selone (4) with TCNQ. Characterisation and X-ray crystal structure of the mixed-valence compound 4·(TCNQ)1.167
Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano; Cornia, Andrea; Fabretti, Antonio C.; Girlando, Alberto; Journal of Materials Chemistry 10 (2000) 1281–; doi:10.1039/a908136d

data_7203926
_publ_section_title
;
 Reaction of N,N'-dimethylimidazolidine-2-selone (4) with TCNQ.
 Characterisation and X-ray crystal structure of the mixed-valence
 compound 4&#x00B7;(TCNQ)1.167
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_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1281
_journal_paper_doi               10.1039/a908136d
_journal_volume                  10
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_moiety         '6(C5 H10 N2 Se), 7(C12 H4 N4)'
_chemical_formula_sum            'C114 H88 N40 Se6'
_chemical_formula_weight         2492.00
_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                96.086(9)
_cell_angle_beta                 96.340(10)
_cell_angle_gamma                95.260(11)
_cell_formula_units_Z            1
_cell_length_a                   8.1480(10)
_cell_length_b                   15.388(2)
_cell_length_c                   22.658(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      10.4
_cell_volume                     2792.2(6)
_computing_cell_refinement       'CAD-4 Software. V5.0. (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software. V5.0. (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_time  1h
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      1.48(1)
_exptl_crystal_density_method    'flotation CHCl3/CH2Cl2'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         9763
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+2.0323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                6553
_reflns_number_total             9763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908136d.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+2.0323P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+2.0323P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1 (no.2)'
_cod_database_code               7203926