[MeNC5H5]2[TCNE]2 (TCNE = tetracyanoethylene). Single crystal X-ray and neutron diffraction characterization of an exceptionally long 2.8 Å C‒C bond
Piccoli, Paula M. B.; Schultz, Arthur J.; Sparkes, Hazel A.; Howard, Judith A. K.; Arif, Atta M.; Dawe, Louise N.; Miller, Joel S.; CrystEngComm 11 (2009) 686–; doi:10.1039/b816817b

data_7200502
_publ_section_title
;
 [MeNC5H5]2[TCNE]2 (TCNE = tetracyanoethylene). Single crystal X-ray
 and neutron diffraction characterization of an exceptionally long 2.8
 \%A C--C bond
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              686
_journal_paper_doi               10.1039/b816817b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C6 H8 N, C6 N4'
_chemical_formula_sum            'C12 H8 N5'
_chemical_formula_weight         222.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.276(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7484(2)
_cell_length_b                   10.0584(3)
_cell_length_c                   16.5583(5)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      30.461
_cell_measurement_theta_min      2.372
_cell_volume                     1119.18(6)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      50(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1K CCD Detector'
_diffrn_measurement_method       \w
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2830
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816817b.txt
_cod_data_source_block           08has062
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7200502