<i>rac</i>-1,2,3,4-Tetrahydro-1,4-methanoanthracene-6,7-dicarbonitrile
Chen, Kew-Yu; Chang, Ming-Jen; Fang, Tzu-Chien; Luo, Ming-Hui; Tsai, Hsing-Yang; Acta Crystallographica Section E 67 (2011) o3312–; doi:10.1107/S1600536811047611

data_2233006
_publ_section_title
;
 <i>rac</i>-1,2,3,4-Tetrahydro-1,4-methanoanthracene-6,7-dicarbonitrile
;
_journal_coeditor_code           XU5368
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3312
_journal_paper_doi               10.1107/S1600536811047611
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H12 N2'
_chemical_formula_moiety         'C17 H12 N2'
_chemical_formula_sum            'C17 H12 N2'
_chemical_formula_weight         244.29
_chemical_name_systematic
;
1,2,3,4-Tetrahydro-1,4-methanoanthracene-6,7-dicarbonitrile
;
_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                65.173(5)
_cell_angle_beta                 84.768(5)
_cell_angle_gamma                73.900(5)
_cell_formula_units_Z            2
_cell_length_a                   6.1019(4)
_cell_length_b                   10.7078(6)
_cell_length_c                   11.3928(7)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.1355
_cell_measurement_theta_min      3.4696
_cell_volume                     648.82(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5692
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                1707
_reflns_number_total             2997
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5368.cif
_cod_data_source_block           I
_cod_original_cell_volume        648.82(7)
_cod_database_code               2233006
_cod_database_fobs_code          2233006