Structure of 2,4,6-tri(<i>tert</i>-butyl)aniline at 153 K
Pohl, E.; Herbst-Irmer, R.; Köhler, K.; Roesky, H. W.; Sheldrick, G. M.; Acta Crystallographica Section C 49 (1993) 2141–2143; doi:10.1107/S0108270193005827

data_2001174
_publ_section_title
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 Structure of 2,4,6-tri(<i>tert</i>-butyl)aniline at 153 K
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2141
_journal_page_last               2143
_journal_paper_doi               10.1107/S0108270193005827
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H31 N'
_chemical_formula_weight         261.44
_chemical_name_systematic
;
 2,4,6-tris(tert.-butyl)anilin
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2210(10)
_cell_length_b                   18.157(2)
_cell_length_c                   10.3180(10)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1727.5(3)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle diffractometer'
_diffrn_measurement_method       'Profile data from 2\q/\w'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2149
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         4.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       Prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0799P)^2^ + 0.5768P] where P =
(Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1662
_refine_ls_wR_factor_obs         '0.166 for all data'
_reflns_number_observed          1321
_reflns_number_total             1567
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            se1024.cif
_cod_data_source_block           bami
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_diffrn_ambient_temperature' value '153 (2)' was changed to '153(2)'
- the value was reformatted.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '153 (2)' was changed to '153(2)'
- the value was reformatted.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' 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 
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_cod_database_code               2001174