Synthesis and Anticancer Activity of [RuCl<sub>2</sub>(η<sup>6</sup>-arene)(aroylthiourea)] Complexes-High Activity against the Human Neuroblastoma (IMR-32) Cancer Cell Line.
Swaminathan, Srividya; Haribabu, Jebiti; Kalagatur, Naveen Kumar; Konakanchi, Ramaiah; Balakrishnan, Nithya; Bhuvanesh, Nattamai; Karvembu, Ramasamy; ACS omega 4 (2019) 6245–6256; doi:10.1021/acsomega.9b00349

data_4515049
_publ_section_title
;
 Synthesis and Anticancer Activity of
 [RuCl<sub>2</sub>(\h<sup>6</sup>-arene)(aroylthiourea)] Complexes-High
 Activity against the Human Neuroblastoma (IMR-32) Cancer Cell Line.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              6245
_journal_page_last               6256
_journal_paper_doi               10.1021/acsomega.9b00349
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C14 H10 Cl2 N2 O S'
_chemical_formula_sum            'C14 H10 Cl2 N2 O S'
_chemical_formula_weight         325.20
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                108.379(4)
_cell_angle_beta                 90.953(4)
_cell_angle_gamma                101.229(4)
_cell_formula_units_Z            4
_cell_length_a                   7.918(3)
_cell_length_b                   13.730(5)
_cell_length_c                   14.053(5)
_cell_measurement_reflns_used    4967
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.260
_cell_measurement_theta_min      2.632
_cell_volume                     1417.1(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16496
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.599
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.6687.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.639
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     739
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0521P)^2^+0.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             6351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b00349_si_001.cif
_cod_data_source_block           jhdban
_cod_original_cell_volume        1417.0(9)
_cod_database_code               4515049
_shelx_estimated_absorpt_t_max   0.902
_shelx_estimated_absorpt_t_min   0.700
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C3A-C2A \\sim C3B-C2A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim Cl1B \\sim Cl2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim
C8B: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Cl1 \\sim Cl2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim Cl1C
\\sim Cl2C \\sim C3C \\sim C8C \\sim C7C \\sim C6C \\sim C5C \\sim C4C: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl2A) = Uanis(Cl2B)
Uanis(Cl2) = Uanis(Cl2C)
Uanis(C8B) = Uanis(C4A)
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(Cl1C) = Uanis(Cl1)
4. Rigid body (RIGU) restrains
 Cl1A, Cl2A, C3A, C4A, C5A, C6A, C7A, C8A, Cl1B, Cl2B, C3B, C4B, C5B, C6B, C7B,
  C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, C3, C4, C5, C6, C7, C8, Cl1C, Cl2C, C3C, C8C, C7C, C6C, C5C, C4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{Cl1, Cl2, C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl1C, Cl2C, C3C, C4C, C5C, C6C, C7C, C8C}
{Cl1A, Cl2A, C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl1B, Cl2B, C3B, C4B, C5B, C6B, C7B, C8B}
6. Others
 Sof(Cl1C)=Sof(Cl2C)=Sof(C3C)=Sof(C4C)=Sof(C5C)=Sof(H5C)=Sof(C6C)=Sof(C7C)=
 Sof(H7C)=Sof(C8C)=Sof(H8C)=Sof(Cl1B)=Sof(Cl2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=
 Sof(C8)=Sof(H8)=Sof(Cl1A)=Sof(Cl2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C5(H5), C7(H7), C8(H8), C5C(H5C), C7C(H7C), C8C(H8C),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), N1A(H1A), N2A(H2A), C5A(H5A),
  C7A(H7A), C8A(H8A), C5B(H5B), C7B(H7B), C8B(H8B), C10A(H10A), C11A(H11A),
 C12A(H12A), C13A(H13A), C14A(H14A)
;
_shelx_res_checksum              59305
_shelx_hkl_checksum              19116
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'