Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol)
Fu, T. Y.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 53 (1997) 300–305; doi:10.1107/S0108768196013614

data_2101816
_publ_section_title
;
 Structures and Photochemistry of Inclusion Compounds of
 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               305
_journal_paper_doi               10.1107/S0108768196013614
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C42 H32 O2. C3 H6 O'
_chemical_formula_sum            'C45 H38 O3'
_chemical_formula_weight         626.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.916(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2100(10)
_cell_length_b                   21.152(3)
_cell_length_c                   16.4620(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      51.5
_cell_measurement_theta_min      44.1
_cell_volume                     3536.2(6)
_computing_cell_refinement       'MSC/AFC (MSC, 1988)'
_computing_data_collection       'MSC/AFC (MSC, 1988)'
_computing_data_reduction        'TEXSAN (MSC, 1995)'
_computing_publication_material  'TEXSAN (MSC, 1995)'
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_computing_structure_solution
;
MITHRIL84 (Gilmore, 1984)
;
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.945
_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
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.50
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_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0460
_reflns_number_observed          4831
_reflns_number_total             7449
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg0007.cif
_cod_data_source_block           2_acetone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|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^(Fo) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3536.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C45 H38 O3 '
_cod_database_code               2101816
_cod_database_fobs_code          2101816