Crystalline inclusion compounds of hosts composed of anthracene, ethylene and crowded alcoholic building blocks
Edwin Weber; Thomas Hens; Thomas Brehmer; Ingeborg Csöregh; J. Chem. Soc., Perkin Trans. 2  (2000) 235–241; doi:10.1039/a908151h

data_7203927
_publ_section_title
;
 Crystalline inclusion compounds of hosts composed of anthracene,
 ethylene and crowded alcoholic building blocks
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              235
_journal_page_last               241
_journal_paper_doi               10.1039/a908151h
_journal_year                    2000
_chemical_formula_sum            'C26 H23 O2'
_chemical_formula_weight         367.44
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.53(2)
_cell_angle_beta                 92.119(15)
_cell_angle_gamma                96.561(15)
_cell_formula_units_Z            2
_cell_length_a                   8.9240(10)
_cell_length_b                   9.1550(10)
_cell_length_c                   11.963(2)
_cell_measurement_temperature    100(2)
_cell_volume                     970.2(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7552
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             390
_refine_diff_density_max         .160
_refine_diff_density_min         -.192
_refine_diff_density_rms         .045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.901
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_restrained_S_obs      0.996
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.061
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0823
_reflns_number_observed          2387
_reflns_number_total             3477
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908151h.txt
_cod_data_source_block           1a.THF
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+( 0.0560P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7203927