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_2005201
_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, 0.5C2 H6 O S'
_chemical_formula_moiety         'C30 H24 O3, 0.5C2 H6 O S'
_chemical_formula_sum            'C31 H27 O3.5 S0.5'
_chemical_formula_weight         471.56
_chemical_name_systematic
;
Furan-2,5-diylbis(diphenylmethanol)-dimethylfsulfoxide (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                80.17(1)
_cell_angle_beta                 72.07(1)
_cell_angle_gamma                84.19(1)
_cell_formula_units_Z            2
_cell_length_a                   8.802(3)
_cell_length_b                   11.707(3)
_cell_length_c                   13.162(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      7.6
_cell_volume                     1269.7(7)
_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
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_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2367
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_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    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'block cut from a larger piece'
_exptl_crystal_F_000             498
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_refine_diff_density_min         -0.160
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'H atoms riding (SHELXL93 AFIX defaults, C-H 0.93, O-H 0.82\%A)'
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_refine_ls_number_reflns         2367
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_refine_ls_restrained_S_obs      1.231
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_obs          0.0426
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1093
_refine_ls_wR_factor_obs         0.0982
_reflns_number_observed          1463
_reflns_number_total             2367
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1360.cif
_cod_data_source_block           III
_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^)+(0.0585P)^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^)+(0.0585P)^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        1269.8(7)
_cod_database_code               2005201