Novel phosphine sulphide gold(i) complexes: topoisomerase I inhibitors and antiproliferative agents.
Martín-Encinas, Endika; Conejo-Rodríguez, Verónica; Miguel, Jesús A; Martínez-Ilarduya, Jesús M; Rubiales, Gloria; Knudsen, Birgitta R.; Palacios, Francisco; Alonso, Concepción; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7852–7861; doi:10.1039/d0dt01467b

data_7704474
_publ_section_title
;
 Novel phosphine sulphide gold(i) complexes: topoisomerase I inhibitors
 and antiproliferative agents.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7852
_journal_page_last               7861
_journal_paper_doi               10.1039/d0dt01467b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 Au F5 N P S'
_chemical_formula_sum            'C24 H16 Au F5 N P S'
_chemical_formula_weight         673.37
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-08 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.371(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2818(5)
_cell_length_b                   12.6786(5)
_cell_length_c                   15.1093(6)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.0530
_cell_measurement_theta_min      3.7250
_cell_volume                     2279.14(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -2.00  30.00   1.00   10.65    --  -10.64 -99.00 -90.00   32
  2  \w    -30.00  48.00   1.00   10.65    --  -10.64  19.00-180.00   78
  3  \w    -83.00  30.00   1.00   10.65    --  -10.64 -19.00 -30.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157592000
_diffrn_orient_matrix_UB_12      0.0084645000
_diffrn_orient_matrix_UB_13      0.0478806000
_diffrn_orient_matrix_UB_21      0.0568951000
_diffrn_orient_matrix_UB_22      0.0057528000
_diffrn_orient_matrix_UB_23      -0.0017341000
_diffrn_orient_matrix_UB_31      -0.0083364000
_diffrn_orient_matrix_UB_32      0.0550006000
_diffrn_orient_matrix_UB_33      -0.0072160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13272
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+1.5513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3608
_reflns_number_total             5479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01467b2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7704474--7704476.cif.'
_cod_database_code               7704474
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C25 H16 Au F5 N P S'
_chemical_oxdiff_usercomment     colourless
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              9350
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.087
_oxdiff_exptl_absorpt_empirical_full_min 0.902