<i>syn</i>,<i>syn</i>-15,17-Di-2-naphthylhexacyclo[10.2.1.1^3,10^.1^5,8^.0^2,11^.0^4,9^]heptadecane deuterochloroform monosolvate
DeBlase, Andrew F.; Thong, Darence Ca; Nadeau, Jocelyn M.; Gebhart, David; Provo, Jonathan; Foxman, Bruce M.; Acta Crystallographica Section E 65 (2009) o2427–o2428; doi:10.1107/S160053680903565X

data_2223458
_publ_section_title
;<i>syn</i>,<i>syn</i>-15,17-Di-2-naphthylhexacyclo[10.2.1.1^3,10^.1^5,8^.0^2,11^.0^4,9^]heptadecane
 deuterochloroform monosolvate
;
_journal_coeditor_code           JJ2006
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2427
_journal_page_last               o2428
_journal_paper_doi               10.1107/S160053680903565X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C38 H37 Cl3'
_chemical_formula_moiety         'C38 H37 Cl3'
_chemical_formula_sum            'C38 H37 Cl3'
_chemical_formula_weight         600.07
_chemical_name_systematic
;<i>syn</i>,<i>syn</i>-15,17-Di-2-
naphthylhexacyclo[10.2.1.1^3,10^.1^5,8^.0^2,11^.0^4,9^]heptadecane
deuterochloroform monosolvate
;
_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
_cell_angle_alpha                93.641(5)
_cell_angle_beta                 94.437(4)
_cell_angle_gamma                90.770(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0833(4)
_cell_length_b                   14.6343(10)
_cell_length_c                   16.2725(12)
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1441.15(17)
_computing_cell_refinement       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker, 2006)'
_computing_molecular_graphics    '<i>CAMERON</i> (Watkin <i>et al.</i>, 1996)'
_computing_publication_material
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement
;
<i>CRYSTALS</i> (Betteridge <i>et al.</i>, 2003)
;
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker Kappa APEXII'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18141
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.395
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0045900
_refine_ls_shift/su_mean         1.3799690
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.09P)^2^ + 0.62P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1623
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                4451
_reflns_number_total             5889
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            jj2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2223458
_cod_database_fobs_code          2223458