Crystal Structures of 1-Hydroxyimidazole and Its Salts
Laus, Gerhard; Kahlenberg, Volker; Crystals 2 (2012) 1492–1501; doi:10.3390/cryst2041492

data_1508499
_publ_section_title
;
 Crystal Structures of 1-Hydroxyimidazole and Its Salts
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              1492
_journal_page_last               1501
_journal_paper_doi               10.3390/cryst2041492
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'O4 S, 2(C3 H5 N2 O)'
_chemical_formula_sum            'C6 H10 N4 O6 S'
_chemical_formula_weight         266.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.820(11)
_cell_angle_beta                 91.912(11)
_cell_angle_gamma                113.295(14)
_cell_formula_units_Z            2
_cell_length_a                   6.5611(10)
_cell_length_b                   7.7322(11)
_cell_length_c                   12.1134(14)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.4939
_cell_measurement_theta_min      3.4041
_cell_volume                     556.62(15)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0882665
_diffrn_orient_matrix_UB_12      0.083652
_diffrn_orient_matrix_UB_13      0.0285932
_diffrn_orient_matrix_UB_21      0.0233158
_diffrn_orient_matrix_UB_22      0.0351922
_diffrn_orient_matrix_UB_23      -0.0513042
_diffrn_orient_matrix_UB_31      -0.075148
_diffrn_orient_matrix_UB_32      0.0448308
_diffrn_orient_matrix_UB_33      0.0087172
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3377
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic fragment'
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.2022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1618
_reflns_number_total             2015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C6H10N4O6S_P-1_4CCDC899479_crystals-02-01492-s001_DC231.cif
_cod_data_source_block           la294_1_chateigner_1508499
_cod_original_cell_volume        556.62(13)
_cod_database_code               1508499