Ru(ii)–thyminate complexes: new metallodrug candidates against tumor cells
Correa, Rodrigo S.; Freire, Vitória; Barbosa, Marília I. F.; Bezerra, Daniel P.; Bomfim, Larissa M.; Moreira, Diogo R. M.; Soares, Milena B. P.; Ellena, Javier; Batista, Alzir A.; New Journal of Chemistry 42 (2018) 6794–; doi:10.1039/C7NJ04368F

data_7057200
_publ_section_title
;
 Ru(ii)--thyminate complexes: new metallodrug candidates against tumor
 cells
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6794
_journal_paper_doi               10.1039/C7NJ04368F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C51 H43 N4 O2 P2 Ru, F6 P'
_chemical_formula_sum            'C51 H43 F6 N4 O2 P3 Ru'
_chemical_formula_weight         1051.87
_chemical_name_common            timcwbipy
_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_update_record
;
2018-03-22 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                81.323(3)
_cell_angle_beta                 70.114(4)
_cell_angle_gamma                75.816(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1070(11)
_cell_length_b                   13.7330(7)
_cell_length_c                   14.6080(9)
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.233
_cell_measurement_wavelength     0.71073
_cell_volume                     2390.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18047
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.919
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0489
_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^)+(0.1031P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7990
_reflns_number_total             9744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04368f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7057200--7057201.cif.'
_cod_database_code               7057200
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F3 \\sim P3-F4 \\sim P3-F5 \\sim P3-F6 \\sim P3-F7 \\sim P3-F8
 with sigma of 0.02
 F3-F4 \\sim F3-F6 \\sim F3-F7 \\sim F3-F8 \\sim F5-F4 \\sim F5-F6 \\sim F5-F7
\\sim F5-F8 \\sim F6-F3 \\sim F6-F5
 \\sim F4-F5 \\sim F4-F3
 with sigma of 0.04
 F3-F5 \\sim F4-F6 \\sim F8-F7
 with sigma of 0.05
 P4-F1 \\sim P4-F2 \\sim P4-F11
 with sigma of 0.02
 F1-F2 \\sim F1-F11 \\sim F2-F1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P3 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
P4 \\sim F1 \\sim F2 \\sim F11: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 P3, F3, F4, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F1, F2, F11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P3(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C132(H132), C6(H6), C112(H112), C232(H232), C212(H212),
 C136(H136), C236(H236), C133(H133), C213(H213), C226(H226), C134(H134),
 C126(H126), C16(H16), C222(H222), C116(H116), C15(H15), C9(H9), C114(H114),
 C216(H216), C235(H235), C8(H8), C233(H233), C234(H234), C123(H123), C125(H125),
  C215(H215), C135(H135), C13(H13), C113(H113), C214(H214), C224(H224),
 C115(H115), C10(H10), C223(H223), C124(H124), C225(H225), C122(H122), C14(H14)
6.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C)
;
_shelx_res_checksum              18458
_olex2_submission_special_instructions 'No special instructions were received'