#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/67/2006785.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_2006785
loop_
_publ_author_name
'Richard Goddard'
'Oliver Heinemann'
'Carl Krüger'
_publ_section_title
;
 Pyrrole and a Co-crystal of 1H- and 2H-1,2,3-Triazole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1846
_journal_page_last               1850
_journal_paper_doi               10.1107/S0108270197009682
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C2 H3 N3'
_chemical_formula_moiety         'C2 H3 N3,C2 H3 N3'
_chemical_formula_structural     '(C2 H3 N3) (C2 H3 N3)'
_chemical_formula_sum            'C4 H6 N6'
_chemical_formula_weight         138.14
_chemical_melting_point          287
_chemical_name_common            1,2,3-triazole
_chemical_name_systematic
;
 1H-1,2,3-triazole 2H-1,2,3-triazole cocrystal
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.33070(10)
_cell_length_b                   19.372(3)
_cell_length_c                   3.6982(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      11.0
_cell_volume                     668.47(19)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1995)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'ω-2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            854
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    none
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.257
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   6.(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.140
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    'refall with U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         783
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_obs          .0588
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1290P)²+0.0078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1681
_refine_ls_wR_factor_obs         .1624
_reflns_number_observed          715
_reflns_number_total             783
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1172.cif
_cod_data_source_block           23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.0078P] 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^)+(0.1290P)^2^+0.0078P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        668.5(2)
_cod_database_code               2006785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
N1 .0247(11) .0278(12) .036(2) .000 .000 -.0017(10)
N2 .0198(9) .0333(9) .0366(11) -.0005(6) .0007(8) .0025(7)
N4 .0302(13) .0266(12) .033(2) .000 .000 .0002(11)
N5 .0262(10) .0343(10) .0384(11) .0003(7) .0001(11) .0021(7)
C3 .0289(12) .0292(9) .0359(12) .0044(8) .0014(9) -.0008(8)
C6 .0326(12) .0316(9) .0321(11) -.0025(8) -.0044(10) .0001(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1 .2500 .50871(12) .5682(7) .0295(7) Uani d S 1 . N
N2 .3635(2) .47150(9) .4801(6) .0299(5) Uani d . 1 . N
N4 .2500 .64189(12) .9436(8) .0299(7) Uani d S 1 . N
N5 .3701(2) .67497(9) 1.0206(8) .0330(5) Uani d . 1 . N
C3 .3228(2) .41117(11) .3361(7) .0313(6) Uani d . 1 . C
C6 .3239(2) .73418(11) 1.1634(7) .0321(6) Uani d . 1 . C
H6 .388(3) .7718(16) 1.237(12) .046(8) Uiso d . 1 . H
H3 .391(3) .3743(16) .258(10) .050(9) Uiso d . 1 . H
H4 .2500 .5977(15) .819(11) .020(8) Uiso d S 1 . H
H2 .454(5) .493(3) .509(17) .029(12) Uiso d P .50 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 N1 N2 4 . 106.5(2) y
N1 N2 C3 . . 110.3(2) y
N1 N2 H2 . . 117(3) y
C3 N2 H2 . . 133(3) y
N5 N4 N5 4 . 115.9(3) y
N5 N4 H4 4 . 121.9(2) n
N5 N4 H4 . . 121.9(2) y
N4 N5 C6 . . 103.2(2) y
N2 C3 C3 . 4 106.49(12) y
N2 C3 H3 . . 124(2) y
C3 C3 H3 4 . 129.6(19) y
N5 C6 C6 . 4 108.85(13) y
N5 C6 H6 . . 123.4(18) y
C6 C6 H6 4 . 127.6(17) y
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
N1 N2 4 1.322(2) n
N1 N2 . 1.322(2) y
N2 C3 . 1.339(3) y
N2 H2 . .95(4) y
N4 N5 4 1.321(2) n
N4 N5 . 1.321(2) y
N4 H4 . .97(3) y
N5 C6 . 1.334(3) y
C3 C3 4 1.358(5) y
C3 H3 . 1.00(3) y
C6 C6 4 1.378(4) y
C6 H6 . .98(3) y
