Anti-tumour active gold(i), palladium(ii) and ruthenium(ii) complexes with thio- and selenoureato ligands: a comparative study.
Molter, Anja; Kathrein, Stefanie; Kircher, Brigitte; Mohr, Fabian; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5055–5064; doi:10.1039/C7DT04180B

data_7045840
_publ_section_title
;
 Anti-tumour active gold(i), palladium(ii) and ruthenium(ii) complexes
 with thio- and selenoureato ligands: a comparative study.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5055
_journal_page_last               5064
_journal_paper_doi               10.1039/C7DT04180B
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H22 N5 O3 Pd Se, F6 P, C2 H6 O S'
_chemical_formula_sum            'C26 H28 F6 N5 O4 P Pd S Se'
_chemical_formula_weight         836.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
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Olex2 1.2
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2018-03-05 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                75.080(5)
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_cell_angle_gamma                78.718(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1126(5)
_cell_length_b                   11.5124(7)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Feb 27 2009,15:38:38)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_measurement_details
;
  1 omega   12.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.1350   77.0000  -60.0000 55

  2 omega  -54.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.1350  -37.0000  -30.0000 98

  3 omega  -78.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  179.0000  -30.0000 35

  4 omega  -50.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537   77.0000 -120.0000 96

  5 omega  -90.00    8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  -77.0000  120.0000 98

  6 omega  -67.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  114.0000  -24.0000 32
;
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'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
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_diffrn_orient_matrix_UB_13      0.0188037826
_diffrn_orient_matrix_UB_21      -0.0040584333
_diffrn_orient_matrix_UB_22      -0.0379431097
_diffrn_orient_matrix_UB_23      0.0499151618
_diffrn_orient_matrix_UB_31      0.0684691377
_diffrn_orient_matrix_UB_32      0.0003847655
_diffrn_orient_matrix_UB_33      0.0087518078
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.590
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.859
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_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.1285
_exptl_crystal_size_min          0.0262
_refine_diff_density_max         0.467
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                5679
_reflns_number_total             6959
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7045840--7045844.cif.'
_cod_original_cell_volume        1495.50(14)
_cod_database_code               7045840
_shelx_shelxl_version_number     2018/1
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C14(H14), C3(H3), C15(H15), C4(H4), C20(H20), C24(H24),
 C21(H21), C6(H6), C7(H7), C23(H23)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C0AA(H0AA,H0AB,H0AC), C(HA,HB,HC)
;
_shelx_res_checksum              47959
_olex2_date_sample_data_collection 2009-07-07
_olex2_submission_special_instructions 'No special instructions were received'