A new C,N-cyclometalated osmium(ii) arene anticancer scaffold with a handle for functionalization and antioxidative properties.
Ortega, Enrique; Yellol, Jyoti G.; Rothemund, Matthias; Ballester, Francisco J.; Rodríguez, Venancio; Yellol, Gorakh; Janiak, Christoph; Schobert, Rainer; Ruiz, José; Chemical communications (Cambridge, England) 54 (2018) 11120–11123; doi:10.1039/c8cc06427j

data_7122293
_publ_section_title
;
 A new C,N-cyclometalated osmium(ii) arene anticancer scaffold with a
 handle for functionalization and antioxidative properties.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11120
_journal_page_last               11123
_journal_paper_doi               10.1039/c8cc06427j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C37 H40 N2 O4 Os, 0.5(C7 H8), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C41 H45 Cl N2 O4 Os'
_chemical_formula_weight         855.44
_chemical_name_systematic
'Acetato-(1-methyl-4-isopropyl-benzene)-(N-n-butyl-(4-biphenyl)(methylester)benzimidazol-\kN,C)osmium(II)hemi-dichloromethane, hemi-toluene solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.966(2)
_cell_angle_beta                 102.536(2)
_cell_angle_gamma                103.578(2)
_cell_formula_units_Z            2
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_cell_length_b                   10.9932(6)
_cell_length_c                   16.2594(9)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.68
_cell_volume                     1745.05(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2017)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_number            85900
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    3.776
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methylene chloride, hexane, toluene'
_exptl_crystal_size_max          0.213
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_exptl_crystal_size_min          0.126
_refine_diff_density_max         2.004
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+3.9323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7910
_reflns_number_total             8746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06427j2.cif
_cod_data_source_block           jY85
_cod_depositor_comments
'Adding full bibliography for 7122292--7122293.cif.'
_cod_database_code               7122293
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.500
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_shelx_res_checksum              22968