#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002100
loop_
_publ_author_name
'Rodier, N.'
'Dvolaitzky, M.'
'Rassat, A.'
'Agafonov, V.'
'Céolin, R.'
_publ_section_title
2,5,N,N'-tétra-tert-butyl-p-phénylènediaminoxyl
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              163
_journal_page_last               165
_journal_paper_doi               10.1107/S010827019200862X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H38 N2 O2'
_chemical_formula_weight         362.56
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 115.130(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.459(2)
_cell_length_b                   9.887(2)
_cell_length_c                   11.735(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      43.09
_cell_measurement_theta_min      16.03
_cell_volume                     1098.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1773
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Jaune-orang\'e
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       Parallélépipède
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       'g = 9.4E-6(2)'
_refine_ls_extinction_method     'Stout \& Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1591
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      exp10(sin\q/\l)^2^
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1591
_reflns_number_total             1773
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1014.cif
_cod_data_source_block           pa1014_structure_1_of_1
_cod_original_cell_volume        1098.6(7)
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               2002100
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,1-y,1-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .3184(2) .6405(2) .16000(10)
C(2) .4323(2) .6514(3) .1113(2)
C(3) .1735(2) .6260(2) .0471(2)
C(4) .3199(3) .7629(2) .2389(2)
N(5) .34240(10) .51380(10) .23680(10)
O(6) .3219(2) .40150(10) .17840(10)
C(7) .41460(10) .50800(10) .37220(10)
C(8) .35600(10) .44920(10) .44740(10)
C(9) .55330(10) .55640(10) .42470(10)
C(10) .20480(10) .3913(2) .40310(10)
C(11) .16010(10) .3861(2) .5118(2)
C(12) .0952(2) .4781(3) .3003(2)
C(13) .2042(2) .2444(2) .3607(2)
H(2) .428(4) .568(4) .065(4)
H(2') .410(4) .732(4) .050(4)
H(2") .527(4) .663(4) .176(4)
H(3) .095(4) .619(4) .074(3)
H(3') .162(4) .713(4) -.006(3)
H(3") .177(4) .549(4) -.004(3)
H(4) .414(4) .778(4) .310(3)
H(4') .298(4) .841(4) .183(3)
H(4") .250(4) .743(4) .275(4)
H(9) .588(3) .595(3) .367(2)
H(11) .169(3) .479(4) .548(3)
H(11') .066(3) .353(4) .478(3)
H(11") .223(3) .316(4) .584(3)
H(12) -.002(4) .445(5) .284(4)
H(12') .112(4) .457(5) .220(4)
H(12") .109(4) .580(5) .329(4)
H(13) .112(4) .207(5) .332(4)
H(13') .224(4) .249(4) .285(4)
H(13") .286(4) .179(5) .437(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(7) C(8) C(10) . . 126.90(10) yes
C(9) C(8) C(10) . . 118.50(10) yes
C(7) C(9) C(8) . . 124.40(10) yes
C(8) C(10) C(11) . . 111.20(10) yes
C(8) C(10) C(12) . . 112.00(10) yes
C(8) C(10) C(13) . . 108.80(10) yes
C(11) C(10) C(12) . . 106.50(10) yes
C(11) C(10) C(13) . . 106.1(2) yes
C(12) C(10) C(13) . . 112.20(10) yes
C(2) C(1) C(3) . . 108.90(10) yes
C(2) C(1) C(4) . . 111.3(2) yes
C(2) C(1) N(5) . . 109.00(10) yes
C(3) C(1) C(4) . . 110.5(2) yes
C(3) C(1) N(5) . . 107.00(10) yes
C(4) C(1) N(5) . . 110.00(10) yes
C(1) N(5) O(6) . . 117.20(10) yes
C(1) N(5) C(7) . . 124.80(10) yes
O(6) N(5) C(7) . . 116.60(10) yes
N(5) C(7) C(8) . . 123.20(10) yes
N(5) C(7) C(9) . . 115.60(10) yes
C(8) C(7) C(9) . . 121.00(10) yes
C(7) C(8) C(9) . 2 114.60(10) yes
C(7) C(8) C(10) . . 126.90(10) yes
C(9) C(8) C(10) 2 . 118.50(10) yes
C(7) C(9) C(8) . 2 124.40(10) yes
C(8) C(10) C(11) . . 111.20(10) yes
C(8) C(10) C(12) . . 112.00(10) yes
C(8) C(10) C(13) . . 108.80(10) yes
C(11) C(10) C(12) . . 106.50(10) yes
C(11) C(10) C(13) . . 106.1(2) yes
C(12) C(10) C(13) . . 112.20(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.529(3) yes
C(1) C(3) 1.538(2) yes
C(1) C(4) 1.519(3) yes
C(1) N(5) 1.501(2) yes
N(5) O(6) 1.275(2) yes
N(5) C(7) 1.442(2) yes
C(7) C(8) 1.397(2) yes
C(7) C(9) 1.398(2) yes
C(8) C(9) 1.395(2) yes
C(8) C(10) 1.549(2) yes
C(10) C(11) 1.534(3) yes
C(10) C(12) 1.527(2) yes
C(10) C(13) 1.534(3) yes
C(2) H(2) 0.98(4) no
C(2) H(2') 1.03(4) no
C(2) H(2") 0.97(3) no
C(3) H(3) 1.01(5) no
C(3) H(3') 1.04(4) no
C(3) H(3") 0.98(4) no
C(4) H(4) 0.99(3) no
C(4) H(4') 0.97(4) no
C(4) H(4") 1.00(5) no
C(9) H(9) 0.97(3) no
C(11) H(11) 1.00(4) no
C(11) H(11') 0.95(3) no
C(11) H(11") 1.08(3) no
C(12) H(12) 1.00(5) no
C(12) H(12') 1.05(5) no
C(12) H(12") 1.05(5) no
C(13) H(13) 0.95(4) no
C(13) H(13') 0.99(5) no
C(13) H(13") 1.14(4) no
