#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101396.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_2101396
loop_
_publ_author_name
'Koh, L. L.'
'Sim, K. Y.'
'Huang, H. H.'
'Lam, Y. L.'
'Liang, E. P.'
_publ_section_title
;
 Structure of 2,2,3,3-tetranitrobutane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1097
_journal_page_last               1102
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C4 H6 N4 O8'
_chemical_formula_weight         238.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 101.32(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.224(13)
_cell_length_b                   10.344(13)
_cell_length_c                   14.55(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      3.3
_cell_volume                     919(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1788
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       '\c = 0.0021 (4)'
_refine_ls_extinction_method     F*=F[1+0.002\cF^2^/sin(2\q)]^-0.25^
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     164
_refine_ls_number_reflns         982
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_wR_factor_obs         0.0421
_reflns_number_observed          982
_reflns_number_total             1632
_reflns_observed_criterion       F>4\s(F)
_[local]_cod_data_source_file    bk0023.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .4948(5) .2560(3) .0362(3) .0530(10)
C(2) .7347(4) .2472(3) .0777(2) .0360(10)
C(3) .7833(4) .1795(3) .1744(2) .0390(10)
C(4) .7040(6) .0422(4) .1748(3) .0610(10)
N(2) .8453(5) .3804(3) .0795(2) .0640(10)
N(2') .8427(4) .1704(3) .0066(2) .0480(10)
N(3) 1.0288(4) .1769(3) .2167(2) .0500(10)
N(3') .6792(4) .2612(4) .2428(2) .0700(10)
O(2A) 1.0182(4) .3948(2) .1324(2) .0870(10)
O(2B) .7525(4) .4599(2) .0249(2) .1020(10)
O(2'A) .9931(4) .2184(3) -.02070(10) .0730(10)
O(2'B) .7583(4) .0672(3) -.0180(2) .0720(10)
O(3A) 1.1398(3) .1231(2) .1691(2) .0660(10)
O(3B) 1.0899(3) .2210(3) .29350(10) .0800(10)
O(3'A) .6526(5) .3749(4) .2262(2) .119(2)
O(3'B) .6320(4) .2035(3) .3081(2) .1050(10)
H(11) .434(4) .174(2) .033(2) .065
H(12) .476(5) .295(3) -.0232(15) .065
H(13) .427(4) .308(3) .0748(17) .065
H(41) .781(4) -.014(3) .1417(19) .075
H(42) .742(4) .008(3) .2379(15) .075
H(43) .552(2) .035(3) .152(2) .075
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.499(5)
C(1) H(12) 0.94(2)
C(2) C(3) 1.548(5)
C(2) N(2') 1.557(5)
C(3) N(3) 1.532(5)
C(4) H(41) 0.94(3)
C(4) H(43) 0.94(2)
N(2) O(2B) 1.209(5)
N(2') O(2'B) 1.212(5)
N(3) O(3B) 1.198(4)
N(3') O(3'B) 1.205(5)
C(1) H(11) 0.93(2)
C(1) H(13) 0.94(3)
C(2) N(2) 1.539(5)
C(3) C(4) 1.504(6)
C(3) N(3') 1.542(6)
C(4) H(42) 0.97(2)
N(2) O(2A) 1.203(4)
N(2') O(2'A) 1.195(4)
N(3) O(3A) 1.205(4)
N(3') O(3'A) 1.205(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) H(11) 109.2(16)
H(11) C(1) H(12) 112.(3)
H(11) C(1) H(13) 109.(3)
C(1) C(2) C(3) 113.3(3)
C(3) C(2) N(2) 112.5(2)
C(3) C(2) N(2') 109.9(2)
C(2) C(3) C(4) 115.1(3)
C(4) C(3) N(3) 106.5(3)
C(4) C(3) N(3') 109.6(3)
C(3) C(4) H(41) 112.4(18)
H(41) C(4) H(42) 102.(2)
H(41) C(4) H(43) 110.(3)
C(2) N(2) O(2A) 117.6(3)
O(2A) N(2) O(2B) 126.0(3)
C(2) N(2') O(2'B) 115.3(3)
C(3) N(3) O(3A) 114.6(2)
O(3A) N(3) O(3B) 126.8(3)
C(3) N(3') O(3'B) 115.8(4)
C(2) C(1) H(12) 109.4(18)
C(2) C(1) H(13) 108.8(15)
H(12) C(1) H(13) 108.(2)
C(1) C(2) N(2) 111.0(3)
C(1) C(2) N(2') 106.8(2)
N(2) C(2) N(2') 102.6(3)
C(2) C(3) N(3) 112.0(2)
C(2) C(3) N(3') 107.9(3)
N(3) C(3) N(3') 105.3(2)
C(3) C(4) H(42) 109.2(17)
C(3) C(4) H(43) 112.5(19)
H(42) C(4) H(43) 110.(3)
C(2) N(2) O(2B) 116.3(3)
C(2) N(2') O(2'A) 118.6(3)
O(2'A) N(2') O(2'B) 126.1(3)
C(3) N(3) O(3B) 118.5(3)
C(3) N(3') O(3'A) 117.6(3)
O(3'A) N(3') O(3'B) 126.6(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
H(11) C(1) C(2) C(3) -55.(2)
H(12) C(1) C(2) C(3) -177.9(17)
H(13) C(1) C(2) C(3) 63.8(18)
C(1) C(2) C(3) C(4) 60.4(4)
N(2) C(2) C(3) C(4) -172.6(3)
N(2') C(2) C(3) C(4) -59.0(3)
C(1) C(2) N(2) O(2A) 160.3(3)
C(3) C(2) N(2) O(2B) -150.2(3)
C(1) C(2) N(2') O(2'A) 125.2(3)
C(3) C(2) N(2') O(2'B) 70.9(3)
C(2) C(3) C(4) H(41) 67.5(17)
N(3) C(3) C(4) H(41) -57.3(17)
N(3') C(3) C(4) H(41) -170.7(17)
C(2) C(3) N(3) O(3A) -58.7(4)
C(4) C(3) N(3) O(3B) -108.3(3)
C(2) C(3) N(3') O(3'A) -25.5(4)
C(4) C(3) N(3') O(3'B) 28.2(3)
H(11) C(1) C(2) N(2) 177.(2)
H(12) C(1) C(2) N(2) 54.4(18)
H(13) C(1) C(2) N(2) -63.9(18)
C(1) C(2) C(3) N(3) -177.7(3)
N(2) C(2) C(3) N(3) -50.7(3)
N(2') C(2) C(3) N(3) 62.9(3)
C(1) C(2) N(2) O(2B) -22.1(4)
N(2') C(2) N(2) O(2A) -85.9(3)
C(1) C(2) N(2') O(2'B) -52.5(3)
N(2) C(2) N(2') O(2'A) 8.4(3)
C(2) C(3) C(4) H(42) 179.8(18)
N(3) C(3) C(4) H(42) 55.0(18)
N(3') C(3) C(4) H(42) -58.4(18)
C(2) C(3) N(3) O(3B) 125.0(3)
N(3') C(3) N(3) O(3A) -175.7(3)
C(2) C(3) N(3') O(3'B) 154.3(3)
N(3) C(3) N(3') O(3'A) 94.2(3)
H(11) C(1) C(2) N(2') 66.(2)
H(12) C(1) C(2) N(2') -56.7(18)
H(13) C(1) C(2) N(2') -175.0(17)
C(1) C(2) C(3) N(3') -62.3(3)
N(2) C(2) C(3) N(3') 64.7(3)
N(2') C(2) C(3) N(3') 178.3(2)
C(3) C(2) N(2) O(2A) 32.1(4)
N(2') C(2) N(2) O(2B) 91.7(3)
C(3) C(2) N(2') O(2'A) -111.5(3)
N(2) C(2) N(2') O(2'B) -169.3(3)
C(2) C(3) C(4) H(43) -58.(2)
N(3) C(3) C(4) H(43) 178.(2)
N(3') C(3) C(4) H(43) 64.(2)
C(4) C(3) N(3) O(3A) 68.0(3)
N(3') C(3) N(3) O(3B) 8.0(4)
C(4) C(3) N(3') O(3'A) -151.6(3)
N(3) C(3) N(3') O(3'B) -86.0(3)
_cod_database_code 2101396