The march of progress: structures of the adducts of potassium dicyanidoaurate(I) with 2,2'-bipyridyl (redetermination) and 1,10-phenanthroline.
Döring, Cindy; Strey, Mark; Jones, Peter G.; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1104–1108; doi:10.1107/S2053229617016047

data_2311962
_publ_section_title
;
 The march of progress: structures of the adducts of potassium
 dicyanidoaurate(I) with 2,2'-bipyridyl (redetermination) and
 1,10-phenanthroline.
;
_journal_coeditor_code           KU3210
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1104
_journal_page_last               1108
_journal_paper_doi               10.1107/S2053229617016047
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Au K (C N)2 (C10 H8 N2)]'
_chemical_formula_sum            'C12 H8 Au K N4'
_chemical_formula_weight         444.29
_chemical_name_systematic
Poly[(\m~2~-2,2'-bipyridyl-\k^3^<i>N</i>,<i>N</i>':<i>N</i>)di-\m~3~-cyanido-\k^6^<i>C</i>:<i>N</i>:<i>N</i>-gold(I)potassium(I)]
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 101.337(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.72856(13)
_cell_length_b                   18.8381(4)
_cell_length_c                   9.1981(2)
_cell_measurement_reflns_used    17376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7960
_cell_measurement_theta_min      2.4760
_cell_volume                     633.46(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
<i>XP</i> (Siemens, 1994)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement
;
SHELXL2017 (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 0.988
_diffrn_measured_fraction_theta_max 0.964
_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  0.0376
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33810
_diffrn_reflns_theta_full        30.500
_diffrn_reflns_theta_max         30.912
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    11.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.753
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1700 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0106P)^2^+0.3990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0290
_refine_ls_wR_factor_ref         0.0296
_reflns_number_gt                3671
_reflns_number_total             3792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3210sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311962
_shelx_estimated_absorpt_t_min   0.199
_shelx_estimated_absorpt_t_max   0.716
_shelx_hkl_checksum              88475
_shelx_res_checksum              17325