9-Methylene-10,10-bis(phenylethynyl)fluorene–tetracyano-<i>para</i>-quinodimethane (2/3)
Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Berger, Harald; Acta Crystallographica Section E 61 (2005) o957–o959; doi:10.1107/S1600536805007142

data_2205414
_publ_section_title
;9-Methylene-10,10-bis(phenylethynyl)fluorene--tetracyano-<i>para</i>-quinodimethane
 (2/3)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o957
_journal_page_last               o959
_journal_paper_doi               10.1107/S1600536805007142
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '2C30 H18, 3C12 H4 N4'
_chemical_formula_moiety         '2C30 H18, 3C12 H4 N4'
_chemical_formula_sum            'C96 H48 N12'
_chemical_formula_weight         1369.46
_chemical_name_systematic
;
9-Methylene-10,10-bis(phenylethynyl)fluorene--tetracyano-para-quinodimethane
(2/3)
;
_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                80.81(3)
_cell_angle_beta                 80.64(4)
_cell_angle_gamma                62.50(4)
_cell_formula_units_Z            1
_cell_length_a                   9.589(5)
_cell_length_b                   9.617(5)
_cell_length_c                   21.952(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1763.4(17)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens R3'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue--violet'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0588P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                2764
_reflns_number_total             6211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6618.cif
_cod_data_source_block           3
_cod_original_cell_volume        1763.4(16)
_cod_database_code               2205414
_cod_database_fobs_code          2205414