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_7045842
_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 S, F6 P, C2 H3 N'
_chemical_formula_sum            'C26 H25 F6 N6 O3 P Pd S'
_chemical_formula_weight         752.95
_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'
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Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
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2018-03-05 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                73.297(4)
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_cell_formula_units_Z            2
_cell_length_a                   9.4469(4)
_cell_length_b                   11.9984(5)
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_cell_measurement_temperature    150
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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)
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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)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      150.0
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_diffrn_measurement_details
;
  1 omega  -90.00    7.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  -77.0000 -180.0000 97

  2 omega  -95.00  -64.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000    0.0000 31

  3 omega  -71.00  -40.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000  150.0000 31

  4 omega  -35.00   53.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   37.0000   90.0000 88

  5 omega  -68.00    9.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  110.0000    6.0000 77

  6 omega  -50.00   45.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   77.0000  -60.0000 95
;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
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_diffrn_orient_matrix_UB_21      0.0015260635
_diffrn_orient_matrix_UB_22      -0.0344537493
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_diffrn_orient_matrix_UB_31      -0.0741654534
_diffrn_orient_matrix_UB_32      0.0236503798
_diffrn_orient_matrix_UB_33      -0.0113156705
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_min         2.704
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81702
_exptl_absorpt_correction_type   multi-scan
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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.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
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_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.25
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_refine_diff_density_rms         0.073
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_refine_ls_number_parameters     400
_refine_ls_number_reflns         6686
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_refine_ls_restrained_S_all      0.951
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5563
_reflns_number_total             6686
_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        1437.31(11)
_cod_database_code               7045842
_shelx_shelxl_version_number     2018/1
_reflns_odcompleteness_completeness 99.86
_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:
 C14(H14), C15(H15), C13(H13), C21(H21), C20(H20), C19(H19), C24(H24),
 C23(H23), C3(H3), C7(H7), C4(H4), C6(H6)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              64405
_olex2_date_sample_data_collection 2009-06-24
_olex2_submission_special_instructions 'No special instructions were received'