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

data_1508498
_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         'C3 H5 N2 O, Br'
_chemical_formula_sum            'C3 H5 Br N2 O'
_chemical_formula_weight         165
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-09-07T12:09:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.081(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4182(2)
_cell_length_b                   11.0416(6)
_cell_length_c                   11.2015(6)
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5661
_cell_measurement_theta_min      3.6398
_cell_volume                     545.07(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1066606
_diffrn_orient_matrix_UB_12      -0.0443582
_diffrn_orient_matrix_UB_13      -0.0213906
_diffrn_orient_matrix_UB_21      -0.1090609
_diffrn_orient_matrix_UB_22      0.024908
_diffrn_orient_matrix_UB_23      0.0364816
_diffrn_orient_matrix_UB_31      -0.0512398
_diffrn_orient_matrix_UB_32      0.0392188
_diffrn_orient_matrix_UB_33      -0.0473648
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.031
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3152
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    7.419
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.07
_refine_ls_extinction_coef       0.0348(15)
_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   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0243P)^2^+0.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                917
_reflns_number_total             1001
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file
C3H5BrN2O_P21_n_3CCDC899478_crystals-02-01492-s001_DC230.cif
_cod_data_source_block           la313_1_chateigner_1508498
_cod_database_code               1508498