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_7203928
_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            'C50 H42 O4'
_chemical_formula_weight         706.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5927(3)
_cell_length_b                   12.8758(5)
_cell_length_c                   14.0251(4)
_cell_measurement_temperature    291(2)
_cell_volume                     2020.59(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3302
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    0.568
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             748
_refine_diff_density_max         .471
_refine_diff_density_min         -.382
_refine_diff_density_rms         .042
_refine_ls_extinction_coef       0.0190(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0583
_refine_ls_shift/esd_max         -0.089
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0947P)^2^+0.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1919
_refine_ls_wR_factor_obs         0.1590
_reflns_number_observed          2366
_reflns_number_total             3302
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908151h.txt
_cod_data_source_block           1a.acetone
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0947P)^2^+0.5215P] 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^)+( 0.0947P)^2^+0.5215P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7203928