Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C~4~H~10~O)
P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark; Acta Crystallographica Section B 62 (2006) 599–605; doi:10.1107/S0108768106015424

data_2100564
_publ_section_title
;
 Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol,
 C~4~H~10~O)
;
_journal_coeditor_code           WS5038
_journal_date_accepted           2006-04-27
_journal_date_recd_electronic    2005-10-27
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              599
_journal_page_last               605
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106015424
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H10 O'
_chemical_formula_weight         74.12
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.0946(13)
_cell_length_b                   18.0946(13)
_cell_length_c                   8.4041(9)
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2383.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12157
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type
'Multi-scan (based on symmetry-related reflections'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.134
_refine_ls_extinction_coef       0.0000(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.164
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2217
_reflns_number_total             2818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5038.cif
_cod_data_source_block           tbuoh1
_cod_database_code               2100564