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_2101632
_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         'C23 H25 N O '
_chemical_formula_sum            'C23 H25 N O'
_chemical_formula_weight         331.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 107.836(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8460(10)
_cell_length_b                   10.788(2)
_cell_length_c                   17.0463(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      11.4
_cell_volume                     1898.7(4)
_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, 1995)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_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           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4833
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
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_refine_diff_density_max         0.19
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0.00000089(4)
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         0.0003
_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         0.0370
_refine_ls_wR_factor_obs         0.0336
_reflns_number_observed          2360
_reflns_number_total             4358
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg0004.cif
_cod_data_source_block           1-Pr
_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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H25 N O '
_cod_database_code               2101632
_cod_database_fobs_code          2101632