Ruthenium-Nitrosyl Complexes with Glycine, l-Alanine, l-Valine, l-Proline, d-Proline, l-Serine, l-Threonine, and l-Tyrosine: Synthesis, X-ray Diffraction Structures, Spectroscopic and Electrochemical Properties, and Antiproliferative Activity.
Rathgeb, Anna; Böhm, Andreas; Novak, Maria S.; Gavriluta, Anatolie; Dömötör, Orsolya; Tommasino, Jean Bernard; Enyedy, Eva A.; Shova, Sergiu; Meier, Samuel; Jakupec, Michael A.; Luneau, Dominique; Arion, Vladimir B.; Inorganic chemistry 53 (2014) 2718–2729; doi:10.1021/ic4031359

data_4337749
_publ_section_title
;
 Ruthenium-Nitrosyl Complexes with Glycine, l-Alanine, l-Valine,
 l-Proline, d-Proline, l-Serine, l-Threonine, and l-Tyrosine: Synthesis,
 X-ray Diffraction Structures, Spectroscopic and Electrochemical
 Properties, and Antiproliferative Activity.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2718
_journal_page_last               2729
_journal_paper_doi               10.1021/ic4031359
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H36 N, C5 H8 Cl3 N2 O3 Ru'
_chemical_formula_sum            'C21 H44 Cl3 N3 O3 Ru'
_chemical_formula_weight         594.01
_chemical_name_systematic
; 
Tetrabutylammonium trichlorido-L-prolinato-nitrosyl-ruthenate(III)  
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2263(4)
_cell_length_b                   15.6517(6)
_cell_length_c                   17.9281(7)
_cell_measurement_reflns_used    9330
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.62
_cell_volume                     2869.55(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45263
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.9152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                4965
_reflns_number_total             5050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4031359_si_002.cif
_cod_data_source_block           anra061
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4337749