2,2,2-Triphenylethanol: a hydrogen-bonded tetramer based upon a centrosymmetric <i>R</i>~4~^4^(8) motif
Ferguson, George; Glidewell, Christopher; Zakaria, Choudhury M.; Acta Crystallographica Section C 50 (1994) 928–931; doi:10.1107/S0108270194002179

data_2009752
_publ_section_title
;
 2,2,2-Triphenylethanol: a hydrogen-bonded tetramer based upon a
 centrosymmetric <i>R</i>~4~^4^(8) motif
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              928
_journal_page_last               931
_journal_paper_doi               10.1107/S0108270194002179
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H18 O '
_chemical_formula_structural     Ph~3~-C-CH~2~-OH
_chemical_formula_sum            'C20 H18 O'
_chemical_formula_weight         274.36
_chemical_name_common            2,2,2-Triphenylethanol
_chemical_name_systematic
;
2,2,2-Triphenylethanol
;
_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                 95.835(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.2287(9)
_cell_length_b                   14.1910(12)
_cell_length_c                   23.2013(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      9.50
_cell_volume                     3022.8(4)
_computing_cell_refinement       'Enraf-Nonius CELDIM'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX and PLUTON'
_computing_publication_material  'NRCVAX TABLES and WordPerfect-6.0'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6979
_diffrn_reflns_theta_max         26.92
_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            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       'multifaceted gem-like blocks'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       67E2(16)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    'Hydroxyl H refined, C-H riding 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4233
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.061
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          4233
_reflns_number_total             6583
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ab1164.cif
_cod_data_source_block           9405cg
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.0010F^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)+0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H18 O '
_cod_database_code               2009752