Photochemistry of Triptycene-1,4-quinone
Fu, Tai Y.; Gamlin, Janet N.; Olovsson, Gunnar; Scheffer, John R.; Trotter, James; Young, Dean T.; Acta Crystallographica Section C 54 (1998) 116–119; doi:10.1107/S0108270197012109

data_2006931
_publ_section_title
;
 Photochemistry of Triptycene-1,4-quinone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              116
_journal_page_last               119
_journal_paper_doi               10.1107/S0108270197012109
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H12 O3'
_chemical_formula_sum            'C20 H12 O3'
_chemical_formula_weight         300.31
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.274(3)
_cell_length_b                   7.957(3)
_cell_length_c                   15.444(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      10.0
_cell_volume                     1508.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_sigmaI/netI    0.110
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
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'H atoms in calculated positions, C-H = 0.95\%A, U = 1.2U(C)'
_refine_ls_matrix_type           full
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_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.0004(Fo)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                1100
_reflns_number_total             2278
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fr1071.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
0.0004(Fo)^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~o~^2^) + 0.0004(Fo)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1508.0(10)
_cod_database_code               2006931