#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:48:21 +0200 (vie 13 de oct de 2017) $
#$Revision: 201957 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011186.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_2011186
loop_
_publ_author_name
'Vasiliev, Alexander D.'
'Astachov, Alexander M.'
'Golubtsova, Oksana A.'
'Kruglyakova, Ludmila A.'
'Stepanov, Rudolf S.'
_publ_section_title
;
 3-Nitro-1-nitromethyl-1H-1,2,4-triazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              999
_journal_page_last               1000
_journal_paper_doi               10.1107/S010827010000665X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C3 H3 N5 O4'
_chemical_formula_sum            'C3 H3 N5 O4'
_chemical_formula_weight         173.10
_chemical_name_common            3-Nitro-1,2,4-triazolyl-1-nitromethane
_chemical_name_systematic
;
3-Nitro-1-nitromethyl-1H-1,2,4-triazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.837(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6305(4)
_cell_length_b                   9.2888(3)
_cell_length_c                   10.9828(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      22
_cell_volume                     653.87(6)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1991)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .902
_diffrn_measured_fraction_theta_max .903
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54051
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_sigmaI/netI    .022
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2493
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         6.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .18
_refine_diff_density_min         -.17
_refine_ls_extinction_coef       .0170(15)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0492P)²+0.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                1015
_reflns_number_total             1195
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.1343P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.1343P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011186
_cod_database_fobs_code          2011186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N2 .01891(17) .18566(12) .05048(11) .0333(3) Uani d . 1 . . N
N1 .14659(17) .15240(11) .16441(11) .0315(3) Uani d . 1 . . N
N4 -.01845(19) .34469(13) .19974(12) .0432(3) Uani d . 1 . . N
O3 .48807(18) .22243(13) .10386(13) .0612(4) Uani d . 1 . . O
C3 -.0729(2) .29980(14) .08001(13) .0322(3) Uani d . 1 . . C
N8 .48470(18) .09794(13) .13424(11) .0391(3) Uani d . 1 . . N
N6 -.22771(18) .37542(13) -.01595(12) .0408(3) Uani d . 1 . . N
O1 -.3053(2) .31141(14) -.11321(12) .0633(4) Uani d . 1 . . O
C7 .2991(2) .04162(15) .17534(15) .0361(3) Uani d . 1 . . C
O4 .62109(18) .01055(14) .13497(12) .0610(4) Uani d . 1 . . O
O2 -.2692(2) .49800(12) .00697(13) .0647(4) Uani d . 1 . . O
C5 .1219(2) .24805(16) .25091(15) .0410(4) Uani d . 1 . . C
H1 .352(2) .0150(17) .2643(17) .040(4) Uiso d . 1 . . H
H2 .249(2) -.0362(18) .1221(17) .044(4) Uiso d . 1 . . H
H3 .198(3) .2389(18) .3351(19) .054(5) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N2 .0333(6) .0325(6) .0332(6) -.0001(4) .0071(5) -.0012(4)
N1 .0298(6) .0317(5) .0323(6) -.0020(4) .0068(5) -.0002(4)
N4 .0420(7) .0447(7) .0432(7) .0022(5) .0113(6) -.0113(5)
O3 .0474(7) .0528(7) .0893(10) .0006(5) .0284(6) .0266(6)
C3 .0302(6) .0301(6) .0374(7) -.0034(5) .0107(6) -.0007(5)
N8 .0339(6) .0460(7) .0365(7) .0057(5) .0075(5) .0034(5)
N6 .0392(6) .0372(6) .0474(8) .0030(5) .0137(6) .0055(5)
O1 .0709(8) .0650(8) .0438(7) .0172(6) -.0039(6) .0025(6)
C7 .0356(7) .0302(6) .0417(8) .0001(5) .0083(6) .0029(6)
O4 .0487(7) .0706(8) .0662(8) .0238(6) .0191(6) .0033(6)
O2 .0678(8) .0385(6) .0856(10) .0178(5) .0156(7) .0051(6)
C5 .0411(8) .0471(8) .0344(8) -.0003(6) .0088(7) -.0074(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 N2 N1 100.18(10)
C5 N1 N2 110.03(11)
C5 N1 C7 129.12(13)
N2 N1 C7 120.28(11)
C5 N4 C3 101.02(11)
N2 C3 N4 118.16(12)
N2 C3 N6 120.10(12)
N4 C3 N6 121.73(12)
O3 N8 O4 125.23(13)
O3 N8 C7 119.33(11)
O4 N8 C7 115.44(12)
O2 N6 O1 125.03(14)
O2 N6 C3 117.38(13)
O1 N6 C3 117.60(12)
N1 C7 N8 109.86(11)
N1 C7 H1 109.3(9)
N8 C7 H1 106.0(9)
N1 C7 H2 111.8(10)
N8 C7 H2 105.7(10)
H1 C7 H2 114.0(14)
N4 C5 N1 110.60(14)
N4 C5 H3 128.9(11)
N1 C5 H3 120.5(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C3 . 1.3043(17) ?
N2 N1 . 1.3547(17) ?
N1 C5 . 1.3410(18) ?
N1 C7 . 1.4261(17) y
N4 C5 . 1.311(2) ?
N4 C3 . 1.3380(18) ?
O3 N8 . 1.2053(16) ?
C3 N6 . 1.4503(19) ?
N8 O4 . 1.2138(15) ?
N8 C7 . 1.5088(18) y
N6 O2 . 1.2129(17) ?
N6 O1 . 1.2157(17) ?
C7 H1 . .981(18) ?
C7 H2 . .936(17) ?
C5 H3 . .94(2) ?
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
_geom_torsion_publ_flag
C3 N2 N1 C5 -.34(14) ?
C3 N2 N1 C7 -172.45(11) ?
N1 N2 C3 N4 .39(15) ?
N1 N2 C3 N6 179.72(11) ?
C5 N4 C3 N2 -.28(16) ?
C5 N4 C3 N6 -179.59(12) ?
N2 C3 N6 O2 -161.68(13) ?
N4 C3 N6 O2 17.63(19) ?
N2 C3 N6 O1 18.08(19) ?
N4 C3 N6 O1 -162.62(13) ?
C5 N1 C7 N8 -91.94(16) y
N2 N1 C7 N8 78.49(14) y
O3 N8 C7 N1 2.83(19) ?
O4 N8 C7 N1 -177.18(13) ?
C3 N4 C5 N1 .03(15) ?
N2 N1 C5 N4 .21(16) ?
C7 N1 C5 N4 171.42(13) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 478790
