Structures of <i>ap</i>-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene and <i>sc</i>*(9<i>S</i>*)-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene
Nemoto, Takashi; Ono, Taizo; Uchida, Akira; Ohashi, Yuji; Yamamoto, Gaku; Acta Crystallographica Section C 50 (1994) 297–300; doi:10.1107/S0108270193008467

data_2009432
_publ_section_title
;
 Structures of
 <i>ap</i>-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene and
 <i>sc</i>*(9<i>S</i>*)-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              297
_journal_page_last               300
_journal_paper_doi               10.1107/S0108270193008467
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C30 H25 Br'
_chemical_formula_sum            'C30 H25 Br'
_chemical_formula_weight         465.43
_chemical_name_common
;
sc*(9S*)-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene
;
_chemical_name_systematic
;
sc*(9S*)-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)-9,10-dihydro-9,10[1',2']-
benzenoanthracene
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.746(2)
_cell_length_b                   27.746(2)
_cell_length_c                   11.817(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.85
_cell_measurement_theta_min      12.47
_cell_volume                     9097(2)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'RIGAKU AFC-5R'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5706
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.80
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_meas      1.36
_exptl_crystal_density_method    'flotation method  (C~6~H~12~/CCl~4~)'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment
;
 The H atoms were refined with fixed isotropic temperature
 factor except those of the Me groups, whose positions
 were obtained geometrically and not refined.
;
_refine_ls_matrix_type           'block matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     328
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.083
_refine_ls_shift/esd_max         0.07
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0034F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          2011
_reflns_number_total             5482
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            as1064.cif
_cod_data_source_block           BMSC
_cod_depositor_comments
;
 Adding proper _atom_site_type_symbol data item values instead of
 the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0034F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0034F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2009432