Predicted and experimental crystal structures of ethyl-<i>tert</i>-butyl ether
Hammer, Sonja M.; Alig, Edith; Fink, Lothar; Schmidt, Martin U.; Acta Crystallographica Section B 67 (2011) 155–162; doi:10.1107/S0108768111001169

data_2104943
_publ_section_title
;
 Predicted and experimental crystal structures of
 ethyl-<i>tert</i>-butyl ether
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              155
_journal_page_last               162
_journal_paper_doi               10.1107/S0108768111001169
_journal_volume                  67
_journal_year                    2011
_chemical_formula_analytical     'C6 H14 O'
_chemical_formula_moiety         'C6 H14 O'
_chemical_formula_structural     'C6 H14 O'
_chemical_formula_sum            'C6 H14 O'
_chemical_formula_weight         102.17
_chemical_name_common            'ethyl-<i>tert</i>-butyl ether'
_chemical_name_systematic
;
2-ethoxy-2-methylpropane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.0148(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7170(3)
_cell_length_b                   7.76462(17)
_cell_length_c                   6.22813(16)
_cell_measurement_temperature    123(2)
_cell_volume                     698.59(3)
_computing_cell_refinement       '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_data_collection       '<i>STOE WinXPOW</i> (STOE & Cie GmbH, 2005)'
_computing_data_reduction        '<i>DASH</i> (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2009)'
_computing_structure_refinement  '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_structure_solution    '<i>DASH</i> (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device_type
;
STOE Stadi-P diffractometer
;
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_description       powder
_exptl_crystal_F_000             232.0
_pd_char_colour                  colourless
_pd_char_particle_morphology     'no specific habit'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        6500
_pd_meas_scan_method             step
_pd_prep_conditions              'quenched sample'
_pd_prep_temperature             123(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        69.99
_pd_proc_2theta_range_min        5.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev with 50 terms'
_pd_proc_ls_pref_orient_corr     'Correction based on March (1932)'
_pd_proc_ls_profile_function
' modified Thompson-Cox-Hastings pseudo-Voigt(Young, 1993)'
_pd_proc_ls_prof_R_factor        0.03425
_pd_proc_ls_prof_wR_expected     0.01679
_pd_proc_ls_prof_wR_factor       0.04556
_pd_proc_wavelength              1.54056
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.714
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     114
_refine_ls_number_restraints     32
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5046.cif
_cod_data_source_block           I
_cod_database_code               2104943
_cod_database_fobs_code          2104943