Novel phthiocol-based organometallics with tridentate coordination motif and their unexpected cytotoxic behaviour.
Geisler, Heiko; Wernitznig, Debora; Hejl, Michaela; Gajic, Natalie; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1393–1397; doi:10.1039/c9dt04462k

data_7703320
_publ_section_title
;
 Novel phthiocol-based organometallics with tridentate coordination motif
 and their unexpected cytotoxic behaviour.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1393
_journal_page_last               1397
_journal_paper_doi               10.1039/c9dt04462k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H24 N2 O3 Os, H2 O'
_chemical_formula_sum            'C24 H26 N2 O4 Os'
_chemical_formula_weight         596.67
_chemical_name_systematic
;
[(3-Methyl-4-oxo-(1H-\kN2-pyrazol-1-yl)-1,4-dihydronaphtalene
-1,2-bis(olato)-\kO1-\kO2)(\h6-p-cymene)osmium(II)]
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4966(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8354(6)
_cell_length_b                   14.6547(7)
_cell_length_c                   12.6306(6)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.145
_cell_measurement_theta_min      2.212
_cell_volume                     2052.02(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.212
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.250
_exptl_absorpt_correction_T_max  0.2651
_exptl_absorpt_correction_T_min  0.0887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1450 before and 0.0859 after correction. 
The Ratio of minimum to maximum transmission is 0.3346. 
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0343P)^2^+4.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3548
_reflns_number_total             3762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04462k2.cif
_cod_data_source_block           hege510_1_p21n
_cod_depositor_comments
'Adding full bibliography for 7703315--7703322.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703320
_shelx_estimated_absorpt_t_max   0.368
_shelx_estimated_absorpt_t_min   0.184