Pyrrole and a Co-crystal of 1<i>H</i>- and 2<i>H</i>-1,2,3-Triazole
Richard Goddard; Oliver Heinemann; Carl Krüger; Acta Crystallographica Section C 53 (1997) 1846–1850; doi:10.1107/S0108270197009682

data_2006785
_publ_section_title
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 Pyrrole and a Co-crystal of 1<i>H</i>- and 2<i>H</i>-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       '\w-2\q 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/[\s^2^(Fo^2^)+(0.1290P)^2^+0.0078P] where P=(Fo^2^+2Fc^2^)/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
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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 
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_cod_original_cell_volume        668.5(2)
_cod_database_code               2006785