Structures and photochemistry of dibenzobarrelene monoamides
Jones, R.; Rattray, A. G. M.; Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 52 (1996) 1007–1013; doi:10.1107/S0108768196009056

data_2101633
_publ_section_title
;
 Structures and photochemistry of dibenzobarrelene monoamides
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1007
_journal_page_last               1013
_journal_paper_doi               10.1107/S0108768196009056
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety
'C31 H25 N O , (C H Cl3 )0.25 , (C6 H12 )0.25'
_chemical_formula_sum            'C32.75 H28.25 Cl0.75 N O'
_chemical_formula_weight         478.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 99.79(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.228(3)
_cell_length_b                   32.818(3)
_cell_length_c                   15.529(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      15.5
_cell_volume                     5136.6(19)
_computing_cell_refinement
'MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_collection
'MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11174
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.69
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        8.6
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2020.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.00000054(5)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   2.410
_refine_ls_hydrogen_treatment    'C-H riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     649
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.0660
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0445
_refine_ls_wR_factor_obs         0.0411
_reflns_number_observed          4319
_reflns_number_total             10345
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg0004.cif
_cod_data_source_block           2L-Bz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' 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^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5137.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C32.75 H28.25 Cl0.75 N O '
_cod_database_code               2101633
_cod_database_fobs_code          2101633