Synthesis of heterobimetallic gold(i) ferrocenyl-substituted 1,2,3-triazol-5-ylidene complexes as potential anticancer agents.
Aucamp, Danielle; Kumar, Sreedhar V.; Liles, David C.; Fernandes, Manuel A.; Harmse, Leonie; Bezuidenhout, Daniela I.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16072–16081; doi:10.1039/c8dt03116a

data_7047648
_publ_section_title
;
 Synthesis of heterobimetallic gold(i) ferrocenyl-substituted
 1,2,3-triazol-5-ylidene complexes as potential anticancer agents.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16072
_journal_page_last               16081
_journal_paper_doi               10.1039/c8dt03116a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C72 H86 Ag Fe2 N6 1+, P F6 1-,C H2 Cl2'
_chemical_formula_sum            'C73 H88 Ag Cl2 F6 Fe2 N6 P'
_chemical_formula_weight         1484.93
_chemical_name_systematic
'Bis{4-Ferrocenyl-1,3-di(2,6-diprop-2-ylphenyl)-3H-[1,2,3]triazol-5-ium}-silver hexaflurophosphate dicloromethane solvate'
_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     intrinsic-phasing
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-26 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                84.881(2)
_cell_angle_beta                 82.430(2)
_cell_angle_gamma                73.391(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6222(5)
_cell_length_b                   15.5756(8)
_cell_length_c                   22.4569(10)
_cell_measurement_reflns_used    9055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.019
_cell_measurement_theta_min      2.344
_cell_volume                     3524.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
; <i>ORTEP-3 for Windows</i> (Farrugia, 1997), <i>POV-RAY</i> (Cason, 2004),
 <i>Mercury</i> (Macrae <i>et al</i>., 2008)
;
_computing_publication_material
'<i>SHELXL-2014</i>, <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement
'Bruker SHELXTL, SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTS (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'I\ms micro focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            187604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.229
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CDCl3'
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.191
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         27000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0414P)^2^+2.1554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                21922
_reflns_number_total             27000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03116a2.cif
_cod_data_source_block           mo_CCL013_0m_a
_cod_depositor_comments
'Adding full bibliography for 7047647--7047651.cif.'
_cod_database_code               7047648
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              975