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_7047649
_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         'C42 H48 Au Fe N3'
_chemical_formula_sum            'C42 H48 Au Fe N3'
_chemical_formula_weight         847.65
_chemical_name_systematic
{4-Ferrocenyl-1,3-di(2,6-diprop-2-ylphenyl)-3H-[1,2,3]triazol-5-ium}-phenyl-gold
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     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                90
_cell_angle_beta                 90.785(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7939(19)
_cell_length_b                   22.047(4)
_cell_length_c                   15.733(3)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.217
_cell_measurement_theta_min      2.455
_cell_volume                     3743.7(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0490
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            136890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.248
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    4.334
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CDCl3'
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+6.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                7564
_reflns_number_total             8341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03116a2.cif
_cod_data_source_block           mo_DA0064_0m
_cod_depositor_comments
'Adding full bibliography for 7047647--7047651.cif.'
_cod_original_cell_volume        3743.8(12)
_cod_database_code               7047649
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.633
_shelx_res_checksum              80667