Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C4H10O)
P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark; Acta Crystallographica, Section B 62 (2006) 599–605; doi:10.1107/S0108768106015424

data_2100563
_publ_section_title
;
Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol,
C4H10O)
;
_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                   17.55(2)
_cell_length_b                   17.55(2)
_cell_length_c                   8.080(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      2
_cell_volume                     2155(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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  0.2110
_diffrn_reflns_av_sigmaI/netI    0.2429
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1808
_diffrn_reflns_theta_full        20.03
_diffrn_reflns_theta_max         20.03
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type
'Multi-scan (based on symmetry-related reflections'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1203
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2147
_refine_ls_R_factor_gt           0.1150
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.2947
_reflns_number_gt                550
_reflns_number_total             1203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5038.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               2100563