Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic acid complex crystals
Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Baran, Jan; Hilczer, Bożena; Małecki, Jerzy; Połomska, Maria; Ławniczak, Paweł; CrystEngComm 13 (2011) 3698–; doi:10.1039/c0ce00866d

data_7205836
_publ_section_title
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 Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic
 acid complex crystals
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3698
_journal_paper_doi               10.1039/c0ce00866d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C8 H12 N6 O4'
_chemical_formula_weight         256.24
_chemical_name_common            Bis_1H-1,2,4-Triazole_Succinic_Acid
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3540(11)
_cell_length_b                   18.372(4)
_cell_length_c                   6.8327(14)
_cell_measurement_temperature    293(2)
_cell_volume                     614.7(3)
_computing_cell_refinement       'CRYSALIS VER 170.33.42'
_computing_data_collection       'CRYSALIS VER 170.33.42'
_computing_data_reduction        'CRYSALIS VER 170.33.42'
_computing_molecular_graphics    'DIAMOND 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  "'Xcalibur- Oxford Diffraction"
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5852
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular cuboid'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0124(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                578
_reflns_number_total             1097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00866d.txt
_cod_data_source_block           p21cc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        614.7(2)
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               7205836