Anticancer Ruthenium(η6-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives
Aman, Farhana; Hanif, Muhammad; Siddiqui, Waseeq Ahmad; Ashraf, Adnan; Filak, Lukas K.; Reynisson, Jóhannes; Söhnel, Tilo; Jamieson, Stephen M. F.; Hartinger, Christian G.; Organometallics 33 (2014) 5546–; doi:10.1021/om500825h

data_4089686
_publ_section_title
;
 Anticancer Ruthenium(\h6-p-cymene) Complexes of Nonsteroidal
 Anti-inflammatory Drug Derivatives
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5546
_journal_paper_doi               10.1021/om500825h
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C22 H26 Cl N O5 Ru S'
_chemical_formula_sum            'C22 H26 Cl N O5 Ru S'
_chemical_formula_weight         553.02
_chemical_name_systematic
;
Chlorido(methyl 4-oxido-2-ethyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide)(6-p-cymene)ruthenium(II) 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8406(3)
_cell_length_b                   7.6269(2)
_cell_length_c                   14.2269(4)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.421
_cell_measurement_theta_min      4.242
_cell_volume                     1112.21(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.962
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.1299P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0564
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4968
_reflns_number_total             5102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500825h_si_002.cif
_cod_data_source_block           2b_faam_8_1_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4089686
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.878
_shelxl_version_number           2013-2
_shelx_res_checksum              72953
_shelx_hkl_checksum              25191