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_7045843
_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         'C40 H39 N3 O3 P Ru Se, F6 P'
_chemical_formula_sum            'C40 H39 F6 N3 O3 P2 Ru Se'
_chemical_formula_weight         965.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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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                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1000(3)
_cell_length_b                   22.0455(6)
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_cell_measurement_reflns_used    10731
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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.,
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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_diffrn_measurement_details
;
  1 omega  -96.00  -67.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  179.0000  120.0000 29

  2 omega  -42.00   53.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   37.0000 -120.0000 95

  3 omega  -44.00   53.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975   37.0000  -30.0000 97

  4 omega  -45.00   10.00   1.0000   40.4600
omega____ theta____ kappa____ phi______ frames
    -      -19.6975  -77.0000   90.0000 55
;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0194742153
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_diffrn_orient_matrix_UB_13      0.0454363221
_diffrn_orient_matrix_UB_21      0.0550765598
_diffrn_orient_matrix_UB_22      0.0044608327
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_diffrn_orient_matrix_UB_32      0.0317915976
_diffrn_orient_matrix_UB_33      0.0039863050
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21745
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.460
_diffrn_reflns_theta_min         2.697
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1.00000
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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    1.592
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_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.09
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_refine_diff_density_rms         0.138
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_refine_ls_number_parameters     510
_refine_ls_number_reflns         9435
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_refine_ls_restrained_S_all      0.962
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0754P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6808
_reflns_number_total             9435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04180b2.cif
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_cod_depositor_comments
'Adding full bibliography for 7045840--7045844.cif.'
_cod_database_code               7045843
_shelx_shelxl_version_number     2018/1
_reflns_odcompleteness_completeness 98.76
_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 Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C32(H32), C35(H35), C41(H41), C3(H3), C31(H31), C4(H4), C55(H55),
 C51(H51), C54(H54), C33(H33), C53(H53), C6(H6), C52(H52), C43(H43), C2DA(H2DA),
  C34(H34), C7(H7), C42(H42)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C12(H12A,H12B,
 H12C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              70639
_olex2_date_sample_data_collection 2009-08-05
_olex2_submission_special_instructions 'No special instructions were received'