Synthesis and molecular structure of biologically significant bis(1,3-dimesityl-4,5-naphthoquinoimidazol-2-ylidene)gold(I) complexes with chloride and dichloridoaurate counter-ions
Selvakumar, Jayaraman; Miles, Meredith H.; Grossie, David A.; Arumugam, Kuppuswamy; Acta Crystallographica Section C 75 (2019) 462–468; doi:10.1107/S2053229619003292

data_2021557
_publ_section_title
;
 Synthesis and molecular structure of biologically significant
 bis(1,3-dimesityl-4,5-naphthoquinoimidazol-2-ylidene)gold(I) complexes
 with chloride and dichloridoaurate counter-ions
;
_journal_coeditor_code           FN3296
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              462
_journal_page_last               468
_journal_paper_doi               10.1107/S2053229619003292
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Au (C29 H26 N2 O2)2] Cl, C6 H6'
_chemical_formula_moiety         'C58 H52 Au N4 O4 +, Cl -, C6 H6'
_chemical_formula_sum            'C64 H58 Au Cl N4 O4'
_chemical_formula_weight         1179.56
_chemical_name_systematic
;
Bis(1,3-dimesityl-4,5-naphthoquinoimidazol-2-ylidene)gold(I) chloride
benzene monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 103.630(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.368(3)
_cell_length_b                   14.7921(18)
_cell_length_c                   33.349(4)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      2.33
_cell_measurement_theta_min      19.88
_cell_volume                     11682(2)
_computing_cell_refinement
;
APEX2 (Bruker, 2014a)
;
_computing_data_collection
;
APEX2 (Bruker, 2014a)
;
_computing_data_reduction
;
SAINT (Bruker, 2014b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009),
PLATON (Spek, 2009) and
Mercury (Macrae <i>et al.</i>,  2008)'
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            64959
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.173
_diffrn_source                   'XOS X-beam microfocus source'
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0318P)^2^+50.4155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                7749
_reflns_number_total             10295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3296sup1.cif
_cod_data_source_block           shelx_c2_c
_cod_original_cell_volume        11682(3)
_cod_database_code               2021557
_shelx_estimated_absorpt_t_min   0.322
_shelx_estimated_absorpt_t_max   0.623
_shelx_hkl_checksum              72046
_shelx_res_checksum              76134
_shelx_fab_checksum              95491
_cod_database_fobs_code 2021557