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_2101296
_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         'C21 H16 O '
_chemical_formula_sum            'C21 H16 O'
_chemical_formula_weight         284.35
_chemical_name_common            1,1,3-triphenylpropyn-1-ol
_chemical_name_systematic
;
1,1,3-triphenylpropyn-1-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.365(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.9794(12)
_cell_length_b                   9.953(3)
_cell_length_c                   26.420(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.50
_cell_measurement_theta_min      10.50
_cell_volume                     1571.9(6)
_computing_cell_refinement       'Enraf-Nonius DETTH and CELDIM'
_computing_data_collection       'Enraf-Nonius Cad4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94,  SHELXL-93'
_computing_structure_refinement  'NRCVAX LSTSQ and SHELXL-93'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_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  0.012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3020
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0.0149(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.803
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_obs          0.0385
_refine_ls_shift/esd_max         0.007
_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^)+(0.0355P)^2^] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0863
_refine_ls_wR_factor_obs         0.0689
_reflns_number_observed          971
_reflns_number_total             2750
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab0331.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1571.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H16 O '
_cod_database_code               2101296