Host‒Guest Complexes of Furan-2,5-diylbis(diphenylmethanol): Structures of the 2:1 Adducts with Dimethylformamide, Dimethyl Sulfoxide and Pyridine
Ferguson, G.; Glidewell, C.; Zakaria, C. M.; Acta Crystallographica Section C 52 (1996) 2009–2014; doi:10.1107/S0108270196003101

data_2005202
_publ_section_title
;
 Host--Guest Complexes of Furan-2,5-diylbis(diphenylmethanol):
 Structures of the 2:1 Adducts with Dimethylformamide, Dimethyl
 Sulfoxide and Pyridine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2009
_journal_page_last               2014
_journal_paper_doi               10.1107/S0108270196003101
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C30 H24 O3, 0.5C5 H5 N'
_chemical_formula_moiety         'C30 H24 O3, 0.5C5 H5 N'
_chemical_formula_sum            'C32.5 H26.5 N0.5 O3'
_chemical_formula_weight         472.04
_chemical_name_systematic
;
Furan-2,5-diylbis(diphenylmethanol)-pyridine (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.55(2)
_cell_angle_beta                 109.47(2)
_cell_angle_gamma                102.40(2)
_cell_formula_units_Z            2
_cell_length_a                   8.979(1)
_cell_length_b                   11.814(3)
_cell_length_c                   13.329(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      10.1
_cell_volume                     1275.2(5)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a),      PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94, SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4465
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        6.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'block cut from a larger piece'
_exptl_crystal_F_000             498
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_exptl_crystal_size_min          0.35
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_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.879
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'H atoms riding (SHELXL93 defaults, C-H 0.93, O-H 0.82\%A)'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4465
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.908
_refine_ls_restrained_S_obs      1.259
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1278
_refine_ls_wR_factor_obs         0.1059
_reflns_number_observed          1808
_reflns_number_total             4465
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1360.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0694P)^2^] 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^)+(0.0694P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1275.1(4)
_cod_database_code               2005202