Multiple Hydrogen-Bonding Modes in Furan-2,5-dimethanol and Furan-2,5-diylbis(diphenylmethanol)
Glidewell, C.; Zakaria, C. M.; Ferguson, G.; Acta Crystallographica Section C 52 (1996) 1305–1309; doi:10.1107/S0108270195014521

data_2004862
_publ_section_title
;
 Multiple Hydrogen-Bonding Modes in Furan-2,5-dimethanol and
 Furan-2,5-diylbis(diphenylmethanol)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1305
_journal_page_last               1309
_journal_paper_doi               10.1107/S0108270195014521
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H8 O3 '
_chemical_formula_sum            'C6 H8 O3'
_chemical_formula_weight         128.12
_chemical_name_common            Furan-2,5-dimethanol
_chemical_name_systematic        Furan-2,5-dimethanol
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9220(5)
_cell_length_b                   7.7525(6)
_cell_length_c                   16.3663(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.40
_cell_measurement_theta_min      9.05
_cell_volume                     624.50(9)
_computing_cell_refinement       'CAD-4/PC Software'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a) and PLUTON (Spek 1995b)'
_computing_publication_material  'NRCVAX94, SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and 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           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            757
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_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    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.110
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.7(19)'
_refine_ls_abs_structure_Flack   0.7(19)
_refine_ls_extinction_coef       0.025(7)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults, C---H 0.93--0.97, O---H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         757
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0499P)^2^ + 0.0414P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0834
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          609
_reflns_number_total             757
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1049.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2004862