Cytotoxicity of Pyrazine-Based Cyclometalated (C^N(pz)^C)Au(III) Carbene Complexes: Impact of the Nature of the Ancillary Ligand on the Biological Properties.
Bertrand, Benoît; Fernandez-Cestau, Julio; Angulo, Jesus; Cominetti, Marco M. D.; Waller, Zoë A E; Searcey, Mark; O'Connell, Maria A; Bochmann, Manfred; Inorganic chemistry 56 (2017) 5728–5740; doi:10.1021/acs.inorgchem.7b00339

data_4345883
_publ_section_title
;
 Cytotoxicity of Pyrazine-Based Cyclometalated (C^N(pz)^C)Au(III) Carbene
 Complexes: Impact of the Nature of the Ancillary Ligand on the Biological
 Properties.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5728
_journal_page_last               5740
_journal_paper_doi               10.1021/acs.inorgchem.7b00339
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C40 H44 Au F6 N4 P'
_chemical_formula_weight         922.73
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_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-12T17:14:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.528(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1317(2)
_cell_length_b                   22.7575(3)
_cell_length_c                   18.4896(3)
_cell_measurement_reflns_used    23815
_cell_measurement_temperature    140(2)
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_cell_measurement_theta_min      2.309
_cell_volume                     3789.40(12)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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        CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
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_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_orient_matrix_UB_11      0.0472137
_diffrn_orient_matrix_UB_12      0.0128058
_diffrn_orient_matrix_UB_13      -0.0225099
_diffrn_orient_matrix_UB_21      -0.0599985
_diffrn_orient_matrix_UB_22      0.0172535
_diffrn_orient_matrix_UB_23      -0.0177489
_diffrn_orient_matrix_UB_31      0.0191962
_diffrn_orient_matrix_UB_32      0.0225833
_diffrn_orient_matrix_UB_33      0.0263149
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34997
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.831
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.34114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.019
_refine_diff_density_max         9.423
_refine_diff_density_min         -3.728
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+92.7262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2358
_reflns_Friedel_coverage         0
_reflns_number_gt                7443
_reflns_number_total             8670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00339_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H44 Au F6 N4 P1'
_cod_database_code               4345883