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_2101300
_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 H12 O '
_chemical_formula_sum            'C13 H12 O'
_chemical_formula_weight         184.24
_chemical_name_common            Diphenylmethanol
_chemical_name_systematic
;
Diphenylmethanol
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.1300(10)
_cell_length_b                   18.650(5)
_cell_length_c                   21.168(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      15.00
_cell_volume                     2025.2(9)
_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 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_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  0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2090
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       colorless
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.14
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    'C-H riding, O-H from diff map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1487
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0008F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1487
_reflns_number_total             2090
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ab0331.cif
_cod_data_source_block           7
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0008F^2^)' 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^(F)+0.0008F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C13 H12 O '
_cod_database_code               2101300