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_7043983
_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, C3 H6 O'
_chemical_formula_sum            'C17 H18 Cl4 N4 O Os'
_chemical_formula_weight         626.35
_chemical_name_systematic
;
cis-[tetrachlorido-bis(1H-indazole)osmate(IV)] acetone solvate
;
_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
_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                 131.5370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1258(4)
_cell_length_b                   12.2645(4)
_cell_length_c                   17.8016(4)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      72.30
_cell_measurement_theta_min      4.50
_cell_volume                     2145.08(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      199(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
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_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39844
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
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_diffrn_reflns_theta_max         72.306
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_exptl_absorpt_correction_T_max  0.4480
_exptl_absorpt_correction_T_min  0.1427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0292P)^2^+2.9312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4125
_reflns_number_total             4212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02194a2.cif
_cod_data_source_block           gabu0528
_cod_original_cell_volume        2145.07(11)
_cod_database_code               7043983
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_shelx_estimated_absorpt_t_max   0.568
_shelxl_version_number           2014-3
_shelx_res_checksum              25530