Crystal structure of metronidazolium tetrachloridoaurate(III)
Quinlivan, Patrick J.; Wu, Ja-Shin; Upmacis, Rita K.; Acta Crystallographica Section E 71 (2015) 810–812; doi:10.1107/S2056989015010798

data_2240859
_publ_section_title
;
 Crystal structure of metronidazolium tetrachloridoaurate(III)
;
_journal_coeditor_code           LH5766
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              810
_journal_page_last               812
_journal_paper_doi               10.1107/S2056989015010798
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C6 H10 N3 O3) [Au Cl4]'
_chemical_formula_moiety         'C6 H10 N3 O3 +, Au Cl4 -'
_chemical_formula_sum            'C6 H10 Au Cl4 N3 O3'
_chemical_formula_weight         510.94
_chemical_name_systematic
;1-(2-Hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium
tetrachloridoaurate(III)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.384(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.324(2)
_cell_length_b                   11.972(4)
_cell_length_c                   15.667(5)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.61
_cell_volume                     1369.7(7)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22024
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.706
_diffrn_reflns_theta_min         2.143
_exptl_absorpt_coefficient_mu    11.520
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0129P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                3673
_reflns_number_total             4214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5766sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1369.6(8)
_cod_database_code               2240859
_shelx_estimated_absorpt_t_min   0.177
_shelx_estimated_absorpt_t_max   0.802
_shelx_hkl_checksum              43771
_shelx_res_checksum              80506
_cod_database_fobs_code 2240859