9-(Dicyanomethylidene)fluorene–tetrathiafulvalene (1/1)
Salmerón-Valverde, Amparo; Bernès, Sylvain; Acta Crystallographica Section E 68 (2012) o932–; doi:10.1107/S1600536812008124

data_2234367
_publ_section_title
;
 9-(Dicyanomethylidene)fluorene--tetrathiafulvalene (1/1)
;
_journal_coeditor_code           QM2055
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o932
_journal_paper_doi               10.1107/S1600536812008124
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H8 N2, C6 H4 S4'
_chemical_formula_moiety         'C16 H8 N2, C6 H4 S4'
_chemical_formula_sum            'C22 H12 N2 S4'
_chemical_formula_weight         432.58
_chemical_melting_point          403
_chemical_name_common
;
9-(Dicyanomethylidene)fluorene; tetrathiafulvalene
;
_chemical_name_systematic
;
9-(Dicyanomethylidene)fluorene--2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole
(1/1)
;
_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           SHELXTL-Plus
_cell_angle_alpha                94.525(12)
_cell_angle_beta                 103.687(12)
_cell_angle_gamma                103.252(12)
_cell_formula_units_Z            2
_cell_length_a                   7.9919(11)
_cell_length_b                   9.3696(14)
_cell_length_c                   14.195(2)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.15
_cell_measurement_theta_min      3.98
_cell_volume                     995.2(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        14
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.68822
_exptl_absorpt_correction_T_min  0.64976
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.0125(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                1541
_reflns_number_total             3493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2055.cif
_cod_data_source_block           I
_cod_original_cell_volume        995.3(2)
_cod_database_code               2234367
_cod_database_fobs_code          2234367