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_2005200
_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, 0.5C3 H7 N O'
_chemical_formula_moiety         'C30 H24 O3, 0.5C3 H7 N O'
_chemical_formula_sum            'C31.5 H27.5 N0.5 O3.5'
_chemical_formula_weight         469.04
_chemical_name_systematic
;
Furan-2,5-diylbis(diphenylmethanol)-dimethylformamide (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                81.14(1)
_cell_angle_beta                 71.85(1)
_cell_angle_gamma                85.672(8)
_cell_formula_units_Z            2
_cell_length_a                   8.783(1)
_cell_length_b                   11.679(1)
_cell_length_c                   13.194(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      9.9
_cell_volume                     1270.2(3)
_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    0.0795
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5499
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_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    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'block cut from a larger piece'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.294
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.876
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults, C-H 0.93-0.96, O-H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.876
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_obs          0.0585
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1216P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1971
_refine_ls_wR_factor_obs         0.1695
_reflns_number_observed          2526
_reflns_number_total             5499
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1360.cif
_cod_data_source_block           II
_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^)+(0.1216P)^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^)+(0.1216P)^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        1270.1(3)
_cod_database_code               2005200