3,4-Lutidinium salts with the diiodidoaurate(I) anion: structure of [(3,4-lut)<sub>2</sub>H]<sup>+</sup>·[AuI<sub>2</sub>]<sup>-</sup> and of two polymorphs of [(3,4-lut)<sub>2</sub>H<sup>+</sup>]<sub>2</sub>·[AuI<sub>2</sub>]<sup>-</sup>·I<sup/>.
Döring, Cindy; Sui, Zhihong; Jones, Peter G.; Acta crystallographica. Section C, Structural chemistry 74 (2018) 289–294; doi:10.1107/S2053229618002218

data_2311985
_publ_section_title
;
 3,4-Lutidinium salts with the diiodidoaurate(I) anion: structure of
 [(3,4-lut)<sub>2</sub>H]<sup>+</sup>&#x00B7;[AuI<sub>2</sub>]<sup>-</sup>
 and of two polymorphs of
 [(3,4-lut)<sub>2</sub>H<sup>+</sup>]<sub>2</sub>&#x00B7;[AuI<sub>2</sub>]<sup>-</sup>&#x00B7;I<sup/>.
;
_journal_coeditor_code           KY3135
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              289
_journal_page_last               294
_journal_paper_doi               10.1107/S2053229618002218
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C14 H19 N2)2 [Au I2] I'
_chemical_formula_moiety         '2(C14 H19 N2 1+), Au I2 1-, I 1-'
_chemical_formula_sum            'C28 H38 Au I3 N4'
_chemical_formula_weight         1008.29
_chemical_name_systematic
;
Bis(3,4-dimethylpyridine--3,4-dimethylpyridinium) diiodidoaurate(I) iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.552(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7528(2)
_cell_length_b                   14.5978(5)
_cell_length_c                   14.4806(4)
_cell_measurement_reflns_used    19240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6570
_cell_measurement_theta_min      2.6830
_cell_volume                     1599.66(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86977
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         31.100
_diffrn_reflns_theta_min         2.692
_exptl_absorpt_coefficient_mu    7.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.400(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         9602
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0163P)^2^+1.8411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                8806
_reflns_number_total             9602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3135sup1.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1599.65(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311985
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.753
_shelx_hkl_checksum              80496
_shelx_res_checksum              33675