Nonsteroidal Anti-inflammatory-Organometallic Anticancer Compounds.
Păunescu, Emilia; McArthur, Sarah; Soudani, Mylène; Scopelliti, Rosario; Dyson, Paul J.; Inorganic chemistry 55 (2016) 1788–1808; doi:10.1021/acs.inorgchem.5b02690

data_4347068
_publ_section_title
;
 Nonsteroidal Anti-inflammatory-Organometallic Anticancer Compounds.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1788
_journal_page_last               1808
_journal_paper_doi               10.1021/acs.inorgchem.5b02690
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C54 H48 Cl5 N4 O8 Os, C6 H5 Cl, Cl, H2 O'
_chemical_formula_sum            'C60 H55 Cl7 N4 O9 Os'
_chemical_formula_weight         1414.43
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-04 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 112.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.219(9)
_cell_length_b                   13.193(7)
_cell_length_c                   20.409(8)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     6540(5)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (M. C. Burla et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66063
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.097
_diffrn_reflns_theta_max         24.097
_diffrn_reflns_theta_min         1.996
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.6211
_exptl_absorpt_correction_T_min  0.2755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.122
_refine_diff_density_max         2.638
_refine_diff_density_min         -2.737
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+182.3060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6711
_reflns_number_total             10315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02690_si_005.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347068
_publcif_datablock.id            {1888789b-def8-4e39-81b2-8a9f2fc6c707}
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              97955
_shelx_hkl_checksum              8318
_shelx_fab_checksum              40453
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n