Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylphosphine Oxide)
Fu, T. Y.; Liu, Z.; Olovsson, G.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 53 (1997) 293–299; doi:10.1107/S0108768196013602

data_2101812
_publ_contact_author
;
Professor James Trotter
Department of Chemistry
University of British Columbia
Vancouver, B.C., Canada V6T 1Z1
;
_publ_section_title
;
 Structures and Photochemistry of Inclusion Compounds of
 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylphosphine Oxide)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              293
_journal_page_last               299
_journal_paper_doi               10.1107/S0108768196013602
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C40 H30 O2 P2, C2 H6 O'
_chemical_formula_sum            'C42 H36 O3 P2'
_chemical_formula_weight         650.69
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.983(2)
_cell_length_b                   20.682(3)
_cell_length_c                   9.384(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      40.8
_cell_measurement_theta_min      28.5
_cell_volume                     3490(2)
_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)'
_computing_structure_refinement  'TEXSAN (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare et. al. 1993)
;
_diffrn_ambient_temperature      294.2
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_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.050
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_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       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1.63
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
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_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.0474
_refine_ls_shift/esd_mean        0.0041
_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         0.0426
_refine_ls_wR_factor_obs         0.0411
_reflns_number_observed          3274
_reflns_number_total             4024
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg0006.cif
_cod_data_source_block           I_EtOH
_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 21 21 '
_cod_original_formula_sum        'C42 H36 O3 P2 '
_cod_database_code               2101812
_cod_database_fobs_code          2101812