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_2009431
_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         465.431
_chemical_melting_point          532.75
_chemical_name_common
ap-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)triptycene
_chemical_name_systematic
;ap-8-bromo-1,4-dimethyl-9-(2-methylbenzyl)-9,10-dihydro-9,10[1',2']-
benzenoanthracene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.032(9)
_cell_angle_beta                 102.59(2)
_cell_angle_gamma                78.090(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0700(10)
_cell_length_b                   15.9250(10)
_cell_length_c                   15.582(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      20.85
_cell_volume                     2191.2(4)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'RIGAKU AFC-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7082
_diffrn_reflns_theta_max         62.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.65040
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      1.413
_exptl_crystal_density_method    'flotation (C~6~H~12~/CCl~4~)'
_exptl_crystal_description       'plate like crystal'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.72458
_refine_diff_density_min         -0.58881
_refine_ls_goodness_of_fit_obs   0.874
_refine_ls_hydrogen_treatment
;
refxyz except H's attached to C5A, C21A, C22A, C27A, C30A, C21B, C29B, C30B
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     673
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     18
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.013
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.003413F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          5098
_reflns_number_total             6911
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            as1064.cif
_cod_data_source_block           BMAP
_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:

'_chemical_melting_point' value '259.6_C' was changed to '532.75' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '259.6_C' was changed to '532.75' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.003413F^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) +
0.003413F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2191.0(10)
_cod_database_code               2009431