Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol
Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.; Acta Crystallographica Section B 51 (1995) 367–377; doi:10.1107/S0108768194013984

data_2101299
_publ_section_title
;
 Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of
 monomeric (4-biphenyl)diphenylmethanol and
 diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol,
 trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric
 diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol
 (at 293 and 173 K) and polymeric diphenylmethanol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              367
_journal_page_last               377
_journal_paper_doi               10.1107/S0108768194013984
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H2 F10 O '
_chemical_formula_sum            'C13 H2 F10 O'
_chemical_formula_weight         364.15
_chemical_name_common            Bis(pentafluorophenyl)methanol
_chemical_name_systematic
;
Bis(pentafluorophenyl)methanol
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.006(4)
_cell_length_b                   26.006(4)
_cell_length_c                   9.5941(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.5
_cell_volume                     5619.3(14)
_computing_cell_refinement       SHELXTL-PC
_computing_data_collection       'Siemens diffractometer'
_computing_data_reduction        SHELXTL-PC
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 and SHELXL'
_computing_structure_refinement  'NRCVAX LSTSQ and SHELXL93'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3956
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_hydrogen_treatment    'C-H riding, O-H from dif map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     638
_refine_ls_restrained_S_all      0.961
_refine_ls_restrained_S_obs      0.997
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_obs          0.0724
_refine_ls_shift/esd_max         0.000
_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^)+(0.0633P)^2^+17.3682P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2084
_refine_ls_wR_factor_obs         0.1617
_reflns_number_observed          1889
_reflns_number_total             3641
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab0331.cif
_cod_data_source_block           6b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 'Trigonal' changed to 'trigonal'
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_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C13 H2 F10 O '
_cod_database_code               2101299