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_2019061
_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 Cl2]'
_chemical_formula_moiety         'C12 H14 Au N2, Au Cl2'
_chemical_formula_sum            'C12 H14 Au2 Cl2 N2'
_chemical_formula_weight         651.09
_chemical_name_systematic
;
Bis(4-picolino)gold(I) dichloroaurate(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                 97.552(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0221(7)
_cell_length_b                   9.7523(6)
_cell_length_c                   19.9889(10)
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.8530
_cell_measurement_theta_min      2.6150
_cell_volume                     1550.25(18)
_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      300(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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48444
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    19.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                2251
_reflns_number_total             3283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3492.cif
_cod_data_source_block           II_295K
_cod_original_cell_volume        1550.26(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019061
_cod_database_fobs_code          2019061