Bis(4-picoline-κ<i>N</i>)gold(I) dibromidoaurate(I) and bis(4-picoline-κ<i>N</i>)gold(I) dichloridoaurate(I): space-group ambiguity?
Döring, Cindy; Jones, Peter G.; Acta Crystallographica Section C 69 (2013) 709–711; doi:10.1107/S0108270113015047

data_2019059
_publ_section_title
;
 Bis(4-picoline-\k<i>N</i>)gold(I) dibromidoaurate(I) and
 bis(4-picoline-\k<i>N</i>)gold(I) dichloridoaurate(I): space-group
 ambiguity?
;
_journal_coeditor_code           SK3492
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              709
_journal_page_last               711
_journal_paper_doi               10.1107/S0108270113015047
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Au (C6 H7 N)2] [Au Br2]'
_chemical_formula_moiety         'C12 H14 Au N2 +, Au Br2 -'
_chemical_formula_sum            'C12 H14 Au2 Br2 N2'
_chemical_formula_weight         740.01
_chemical_name_systematic
;
Bis(4-picoline-\k<i>N</i>)gold(I) dibromidoaurate(I)
;
_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_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.737(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2485(3)
_cell_length_b                   9.7291(3)
_cell_length_c                   19.8055(6)
_cell_measurement_reflns_used    12461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2790
_cell_measurement_theta_min      2.5870
_cell_volume                     1583.97(9)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2013)'
_computing_data_collection       'CrysAlisPro (Agilent, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2013)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78671
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    23.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal tablet'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0176P)^2^+2.0928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                3452
_reflns_number_total             4090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3492.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019059
_cod_database_fobs_code          2019059