Tetrameric aggregate of 1,<i>c</i>-3-diphenyltetran-<i>r</i>-1-ol <i>via</i> an <i>R</i>~4~^4^(8) homodromic ring
Vega, Daniel R.; Mufato, Jorge D.; Aguirre, José M.; Drago, Eleonora V.; Lantaño, Beatríz; Acta Crystallographica Section C 65 (2009) o35–o38; doi:10.1107/S0108270108043655

data_2016950
_publ_section_title
;
 Tetrameric aggregate of 1,<i>c</i>-3-diphenyltetran-<i>r</i>-1-ol
 <i>via</i> an <i>R</i>~4~^4^(8) homodromic ring
;
_journal_coeditor_code           FA3170
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o35
_journal_page_last               o38
_journal_paper_doi               10.1107/S0108270108043655
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H20 O'
_chemical_formula_moiety         'C22 H20 O'
_chemical_formula_sum            'C22 H20 O'
_chemical_formula_weight         300.38
_chemical_melting_point          382.0(10)
_chemical_name_common
;
1,c-3-diphenyltetran-r-1-ol
;
_chemical_name_systematic
;
1,c-3-diphenyl-1,2,3,4-tetrahydro-r-1-naphthol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.546(3)
_cell_length_b                   13.124(3)
_cell_length_c                   31.942(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     6817(2)
_computing_cell_refinement
'AFC6S Diffractometer Control Software (Molecular Structure Corporation, 1993)'
_computing_data_collection
'AFC6S Diffractometer Control Software (Molecular Structure Corporation, 1993)'
_computing_data_reduction
'AFC6S Diffractometer Control Software (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    'SHELXTL-PC (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL-PC (Sheldrick, 2008) and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC6 Diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.3631
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            16186
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        13
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         13368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.3549
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                3121
_reflns_number_total             13368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fa3170.cif
_cod_data_source_block           I
_cod_database_code               2016950
_cod_database_fobs_code          2016950