<i>ap</i>-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene and <i>sc</i>*(9<i>S</i>*)-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene
Nemoto, T.; Ohashi, Y.; Yamamoto, G.; Acta Crystallographica Section C 52 (1996) 716–720; doi:10.1107/S0108270195009048

data_2004565
_publ_section_title
;
 <i>ap</i>-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene and
 <i>sc</i>*(9<i>S</i>*)-8-Chloro-1,4-dimethyl-9-(2-methylbenzyl)triptycene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               720
_journal_paper_doi               10.1107/S0108270195009048
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C30 H25 Cl'
_chemical_formula_weight         420.95
_chemical_melting_point          242.3
_chemical_name_systematic
;
ap-8-chrolo-1,4-dimetyl-9-(2-methylbenzyl)triptycene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                114.715(8)
_cell_angle_beta                 102.418(14)
_cell_angle_gamma                78.189(9)
_cell_formula_units_Z            4
_cell_length_a                   10.0284(10)
_cell_length_b                   15.7731(13)
_cell_length_c                   15.6012(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2170.9(4)
_computing_cell_refinement       'Rigaku AFC software'
_computing_data_collection       'Rigaku AFC software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku AFC-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6214
_diffrn_reflns_theta_max         62.55
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      1.293
_exptl_crystal_density_method    'flotation in CCl~4~/C~6~H~12~'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1553P)^2^ + 0.7348P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2107
_refine_ls_wR_factor_obs         0.2034
_reflns_number_observed          5878
_reflns_number_total             6214
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1189.cif
_cod_data_source_block           cm3ap
_cod_original_cell_volume        2170.9(3)
_cod_database_code               2004565