Acridine-decorated cyclometallated gold(iii) complexes: synthesis and anti-tumour investigations.
Williams, Morwen R. M.; Bertrand, Benoît; Fernandez-Cestau, Julio; Waller, Zoë A E; O'Connell, Maria A; Searcey, Mark; Bochmann, Manfred; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13523–13534; doi:10.1039/c8dt02507j

data_7047412
_publ_section_title
;
 Acridine-decorated cyclometallated gold(iii) complexes: synthesis and
 anti-tumour investigations.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13523
_journal_page_last               13534
_journal_paper_doi               10.1039/c8dt02507j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C35 H31 Au Cl2 N4'
_chemical_formula_weight         775.5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-18T10:42:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.423(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0889(7)
_cell_length_b                   9.4523(4)
_cell_length_c                   20.5113(8)
_cell_measurement_reflns_used    20773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.691
_cell_measurement_theta_min      3.567
_cell_volume                     3021.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0447792
_diffrn_orient_matrix_UB_12      0.0013311
_diffrn_orient_matrix_UB_13      0.0026192
_diffrn_orient_matrix_UB_21      0.0080681
_diffrn_orient_matrix_UB_22      -0.0019262
_diffrn_orient_matrix_UB_23      0.0356024
_diffrn_orient_matrix_UB_31      0.0009539
_diffrn_orient_matrix_UB_32      -0.0750047
_diffrn_orient_matrix_UB_33      -0.0008666
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44924
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.346
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.079
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.031
_refine_diff_density_max         4.626
_refine_diff_density_min         -2.247
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+51.4216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0
_reflns_number_gt                6483
_reflns_number_total             6885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02507j2.cif
_cod_data_source_block           complex9
_cod_depositor_comments
'Adding full bibliography for 7047411--7047412.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7047412
_shelx_estimated_absorpt_t_min   0.453
_shelx_estimated_absorpt_t_max   0.858