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_7045844
_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         'C12 H15 N3 O3 Se'
_chemical_formula_sum            'C12 H15 N3 O3 Se'
_chemical_formula_weight         328.23
_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.
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_cell_angle_gamma                90
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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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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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_diffrn_ambient_temperature      150.0
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_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_details
;
  1 omega   17.00   78.00   1.0000    5.1400
omega____ theta____ kappa____ phi______ frames
    -       18.1350   37.0000   60.0000 61

  2 omega  -84.00   -6.00   1.0000    5.1400
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  -37.0000 -150.0000 78

  3 omega  -90.00   10.00   1.0000    5.1400
omega____ theta____ kappa____ phi______ frames
    -      -19.8537  -77.0000  150.0000 100
;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Eos (Gemini ultra Mo)'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_13      0.0679087727
_diffrn_orient_matrix_UB_21      0.1009553948
_diffrn_orient_matrix_UB_22      -0.0057284775
_diffrn_orient_matrix_UB_23      0.0085304246
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_diffrn_orient_matrix_UB_32      0.0357715458
_diffrn_orient_matrix_UB_33      0.0152850600
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.833
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6192
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         29.552
_diffrn_reflns_theta_min         2.926
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77387
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_exptl_absorpt_process_details
;
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.619
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_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.832
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_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0580
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2180
_reflns_number_total             3149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04180b2.cif
_cod_data_source_block           amse2
_cod_depositor_comments
'Adding full bibliography for 7045840--7045844.cif.'
_cod_original_cell_volume        1346.53(12)
_cod_database_code               7045844
_shelx_shelxl_version_number     2018/1
_reflns_odcompleteness_completeness 99.34
_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 C(H,H) groups, All N(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:
 C3(H3), C4(H4), C6(H6), C7(H7), N2(H2)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              25017
_olex2_date_sample_data_collection 2009-08-11
_olex2_submission_special_instructions 'No special instructions were received'