Bis(4-cobaltoceniumyl-1-ferrocenyl-3-methyl-1,2,3-triazolylidene)gold(I) hexafluoridophosphate‒trifluoromethanesulfonate (1.2/1.8)
Vanicek, Stefan; Wurst, Klaus; Kopacka, Holger; Bildstein, Benno; IUCrData 3 (2018) x180623–; doi:10.1107/S2414314618006235

data_1549352
_publ_section_title
;
 Bis(4-cobaltoceniumyl-1-ferrocenyl-3-methyl-1,2,3-triazolylidene)gold(I)
 hexafluoridophosphate--trifluoromethanesulfonate (1.2/1.8)
;
_journal_coeditor_code           SJ4176
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180623
_journal_paper_doi               10.1107/S2414314618006235
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac
'[Au Co2 Fe2 (C5 H5)4 (C13 H11 N3)2] (P F6)1.2 (C F3 O3 S)1.8'
_chemical_formula_moiety
'C46 H42 Au N6 Co2 Fe2 3+, 1.2(P F6 -), 1.8(C F3 O3 S -)'
_chemical_formula_sum
'C47.8 H42 Au Co2 F12.6 Fe2 N6 O5.4 P1.2 S1.8'
_chemical_formula_weight         1547.67
_chemical_name_systematic
;Bis(4-cobaltoceniumyl-1-ferrocenyl-3-methyl-1,2,3-triazolylidene)gold(I)
hexafluoridophosphate--triflate (1.2/1.8)
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.9940(10)
_cell_angle_beta                 80.8630(10)
_cell_angle_gamma                66.1360(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1395(6)
_cell_length_b                   13.8587(7)
_cell_length_c                   17.3660(7)
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.8
_cell_volume                     2637.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and WinGX (Farrugia 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            99685
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       prism
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.971
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         9826
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+8.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                9103
_reflns_number_total             9826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4176sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum
'C47.80 H42 Au Co2 F12.60 Fe2 N6 O5.40 P1.20 S1.80'
_cod_database_code               1549352
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.790
_shelx_hkl_checksum              96048
_shelx_res_checksum              70717
_cod_database_fobs_code 1549352