Crystal structure of bis(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II) dicyanidoaurate(I)
White, Frankie; Sykora, Richard E.; Acta Crystallographica Section E 70 (2014) 519–521; doi:10.1107/S1600536814024672

data_2240216
_publ_section_title
;
 Crystal structure of
 bis(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II)
 dicyanidoaurate(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              519
_journal_page_last               521
_journal_paper_doi               10.1107/S1600536814024672
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C15 H11 N3)2] [Au (C N)2]2'
_chemical_formula_moiety         'C30 H22 N6 Ni 2+, 2(C2 Au N2 2-)'
_chemical_formula_sum            'C34 H22 Au2 N10 Ni'
_chemical_formula_weight         1023.26
_chemical_name_systematic
;
Bis(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II)
dicyanidoaurate(I)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                83.401(2)
_cell_angle_beta                 88.788(3)
_cell_angle_gamma                81.078(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8374(3)
_cell_length_b                   12.6707(4)
_cell_length_c                   14.7497(4)
_cell_measurement_reflns_used    15517
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.9570
_cell_measurement_theta_min      2.6310
_cell_volume                     1620.81(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and <i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41260
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    9.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Agilent, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0357P)^2^+1.8409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                5305
_reflns_number_total             5928
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm5063sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1620.82(9)
_cod_database_code               2240216
_cod_database_fobs_code          2240216