cis-Tetrachlorido-bis(indazole)osmium(IV) and its osmium(III) analogues: paving the way towards the cis-isomer of the ruthenium anticancer drugs KP1019 and/or NKP1339
Büchel, Gabriel E.; Kossatz, Susanne; Sadique, Ahmad; Rapta, P.; Zalibera, Michal; Bucinsky, Lukas; Komorovsky, Stanislav; Telser, Joshua; Eppinger, Jörg; Reiner, Thomas; Arion, Vladimir; Dalton Trans.  (2017) –; doi:10.1039/C7DT02194A

data_7043984
_publ_section_title
;
 cis-Tetrachlorido-bis(indazole)osmium(IV) and its osmium(III) analogues:
 paving the way towards the cis-isomer of the ruthenium anticancer drugs
 KP1019 and/or NKP1339
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02194A
_journal_year                    2017
_chemical_formula_moiety         'C14 H12 Cl4 N4 Os, 2(C2 H6 O S)'
_chemical_formula_sum            'C18 H24 Cl4 N4 O2 Os S2'
_chemical_formula_weight         724.53
_chemical_name_systematic
;
trans-[Dichlorido-bis(1H-indazole)osmate(IV)]didimethylsulfoxide solvate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-04-19 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.046(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2354(6)
_cell_length_b                   14.3781(6)
_cell_length_c                   16.4733(9)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.32
_cell_volume                     2423.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85723
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.324
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.898
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.100
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_refine_diff_density_max         1.472
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+1.5366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3988
_reflns_number_total             5247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02194a2.cif
_cod_data_source_block           gabu372
_cod_database_code               7043984
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.891
_shelxl_version_number           2014-3
_shelx_res_checksum              85149