1:1 Adduct of (<i>S</i>,<i>S</i>)-4-amino-3,5-bis(1-hydroxyethyl)-1,2,4-triazole with (<i>S</i>,<i>S</i>)-1,2-bis(2-hydroxypropionyl)hydrazine stabilized by eight hydrogen bonds
Beckmann, Udo; Brooker, Sally; Acta Crystallographica Section C 62 (2006) o653–o655; doi:10.1107/S0108270106038583

data_2015639
_publ_section_title
;
 1:1 Adduct of
 (<i>S</i>,<i>S</i>)-4-amino-3,5-bis(1-hydroxyethyl)-1,2,4-triazole
 with (<i>S</i>,<i>S</i>)-1,2-bis(2-hydroxypropionyl)hydrazine
 stabilized by eight hydrogen bonds
;
_journal_coeditor_code           GA3025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o653
_journal_page_last               o655
_journal_paper_doi               10.1107/S0108270106038583
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H12 N4 O2 , C6 H12 N2 O4'
_chemical_formula_moiety         'C6 H12 N4 O2 , C6 H12 N2 O4'
_chemical_formula_sum            'C12 H24 N6 O6'
_chemical_formula_weight         348.37
_chemical_name_systematic
;
(S,S)-4-amino-3,5-bis(1-hydroxyethyl)-1,2,4-triazole--
(S,S)-1,2-bis(2-hydroxypropionyl)hydrazine (1/1)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.92960(10)
_cell_length_b                   9.92960(10)
_cell_length_c                   34.0538(6)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      3
_cell_volume                     3357.60(8)
_computing_cell_refinement       'SMART and SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material
'enCIFer (Version 1.2; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'Type of scans?'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            18817
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^+1.2424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                3084
_reflns_number_total             3205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3025.cif
_cod_data_source_block           I
_cod_database_code               2015639
_cod_database_fobs_code          2015639