9-Phenyl-3,4,4a,9a-tetrahydrotriptycene and 9-phenyl-1,2,3,4,4a,9a-hexahydrotriptycene
Duan, Shaoming; Baker, Ronald J.; Masnovi, John; Acta Crystallographica Section C 56 (2000) 99–101; doi:10.1107/S0108270199012056

data_2010507
_publ_section_title
;
 9-Phenyl-3,4,4a,9a-tetrahydrotriptycene and
 9-phenyl-1,2,3,4,4a,9a-hexahydrotriptycene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              99
_journal_page_last               101
_journal_paper_doi               10.1107/S0108270199012056
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C26 H22 '
_chemical_formula_sum            'C26 H22'
_chemical_formula_weight         334.46
_chemical_name_common            9-Phenyl-3,4,4a,9a-tetrahydrotriptycene
_chemical_name_systematic
;
 cis-9-Phenyl-3,4,4a,9,9a,10-hexahydro-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                90.376(4)
_cell_angle_beta                 71.465(5)
_cell_angle_gamma                104.463(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3991(7)
_cell_length_b                   9.7733(4)
_cell_length_c                   10.5899(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      7.9
_cell_volume                     890.29(10)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC'
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'DATRD2 in NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'TABLES in NRCVAX (January 94 version)'
_computing_structure_refinement  'LSTSQ in NRCVAX'
_computing_structure_solution    'SOLVER in NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\w scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3306
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         .00
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .07
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             356.10
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .47
_exptl_crystal_size_min          .47
_refine_diff_density_max         .16
_refine_diff_density_min         -.20
_refine_ls_extinction_coef       .79(11)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   2.03
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2526
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .050
_refine_ls_wR_factor_ref         .050
_reflns_number_gt                2527
_reflns_number_total             3120
_reflns_threshold_expression     'Inet > 2.0\s(Inet)'
_cod_data_source_file            bk1498.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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)+0.0003F^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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C26 H22 '
_cod_database_code               2010507