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#$Date: 2023-10-06 03:28:51 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062675.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062675
loop_
_publ_author_name
'Das, Akash'
'Mandal, Subrata'
'Mukherjee, Rimi'
'Naskar, Rahul'
'Murmu, Nabendu'
'Mondal, Tapan K.'
_publ_section_title
;
 Synthesis of Ru(ii) cyclometallated complexes via C(aryl)--S bond
 activation: X-ray structure, DNA/BSA protein binding and
 antiproliferative activity
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17359
_journal_page_last               17372
_journal_paper_doi               10.1039/D3NJ02391E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C53 H40 N2 O2 P2 Ru'
_chemical_formula_weight         899.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-14 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.2738(15)
_cell_length_b                   15.3551(11)
_cell_length_c                   9.8021(7)
_cell_measurement_reflns_used    8543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.25
_cell_volume                     2364.0(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17746
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.685
_diffrn_reflns_theta_min         2.417
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4605
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02391e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062675--7062676.cif.'
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7062675
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.6510
_shelx_estimated_absorpt_t_max   0.7454
_exptl_absorpt_special_details
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.57739(2) 0.500000 0.66359(2) 0.02740(12) Uani 1 2 d S T P . .
P1 P 0.57179(10) 0.65464(6) 0.67621(17) 0.0320(3) Uani 1 1 d . . . . .
O1 O 0.4502(3) 0.500000 0.6345(5) 0.0366(10) Uani 1 2 d S T P . .
O2 O 0.7169(4) 0.500000 1.0058(6) 0.0649(16) Uani 1 2 d S T P . .
N1 N 0.4981(4) 0.500000 0.4195(7) 0.0321(14) Uani 1 2 d S T P . .
N2 N 0.5294(3) 0.500000 0.3293(6) 0.0389(12) Uani 1 2 d S T P . .
C1 C 0.6627(4) 0.500000 0.5870(7) 0.0354(14) Uani 1 2 d S T P . .
C2 C 0.7502(4) 0.500000 0.6630(8) 0.0478(17) Uani 1 2 d S T P . .
H2 H 0.781517 0.500000 0.773390 0.057 Uiso 1 2 calc R U P . .
C3 C 0.7933(5) 0.500000 0.5806(11) 0.065(2) Uani 1 2 d S T P . .
H3 H 0.852477 0.500000 0.636242 0.078 Uiso 1 2 calc R U P . .
C4 C 0.7484(6) 0.500000 0.4141(10) 0.064(2) Uani 1 2 d S T P . .
H4 H 0.777618 0.500000 0.359439 0.076 Uiso 1 2 calc R U P . .
C5 C 0.6613(5) 0.500000 0.3328(9) 0.0527(19) Uani 1 2 d S T P . .
H5 H 0.630660 0.500000 0.222414 0.063 Uiso 1 2 calc R U P . .
C6 C 0.6185(4) 0.500000 0.4195(8) 0.0383(15) Uani 1 2 d S T P . .
C7 C 0.4095(4) 0.500000 0.3606(7) 0.0339(14) Uani 1 2 d S T P . .
C8 C 0.3915(4) 0.500000 0.4844(7) 0.0323(13) Uani 1 2 d S T P . .
C9 C 0.3050(4) 0.500000 0.4434(8) 0.0398(14) Uani 1 2 d S T P . .
H9 H 0.291860 0.500000 0.523381 0.048 Uiso 1 2 calc R U P . .
C10 C 0.2412(5) 0.500000 0.2898(8) 0.0486(16) Uani 1 2 d S T P . .
H10 H 0.185089 0.500000 0.266905 0.058 Uiso 1 2 calc R U P . .
C11 C 0.2575(5) 0.500000 0.1616(9) 0.0491(17) Uani 1 2 d S T P . .
C12 C 0.1889(7) 0.500000 -0.0013(12) 0.083(3) Uani 1 2 d S T P . .
H12 H 0.133240 0.500000 -0.022025 0.100 Uiso 1 2 calc R U P . .
C13 C 0.2015(7) 0.500000 -0.1237(9) 0.088(3) Uani 1 2 d S T P . .
H13 H 0.156456 0.500000 -0.228181 0.106 Uiso 1 2 calc R U P . .
C14 C 0.2892(6) 0.500000 -0.0848(9) 0.070(2) Uani 1 2 d S T P . .
H14 H 0.299919 0.500000 -0.167930 0.084 Uiso 1 2 calc R U P . .
C15 C 0.3583(5) 0.500000 0.0691(8) 0.0544(19) Uani 1 2 d S T P . .
H15 H 0.413505 0.500000 0.087224 0.065 Uiso 1 2 calc R U P . .
C16 C 0.3445(4) 0.500000 0.1982(7) 0.0394(15) Uani 1 2 d S T P . .
C17 C 0.6614(5) 0.500000 0.8763(8) 0.0333(17) Uani 1 2 d S T P . .
C18 C 0.4753(3) 0.7055(3) 0.5176(5) 0.0367(10) Uani 1 1 d . . . . .
C19 C 0.4188(4) 0.7511(4) 0.5436(7) 0.0582(14) Uani 1 1 d . . . . .
H19 H 0.429802 0.756836 0.646857 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3468(4) 0.7884(5) 0.4219(9) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.309949 0.819042 0.443460 0.106 Uiso 1 1 calc R U . . .
C21 C 0.3288(4) 0.7805(5) 0.2679(8) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.280117 0.806213 0.185317 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3828(5) 0.7348(4) 0.2372(6) 0.0717(17) Uani 1 1 d . . . . .
H22 H 0.370775 0.728687 0.133310 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4557(4) 0.6975(3) 0.3609(5) 0.0523(13) Uani 1 1 d . . . . .
H23 H 0.492176 0.666476 0.338827 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5734(3) 0.6899(3) 0.8561(5) 0.0360(10) Uani 1 1 d . . . . .
C25 C 0.6116(4) 0.7673(3) 0.9318(6) 0.0565(14) Uani 1 1 d . . . . .
H25 H 0.637549 0.802752 0.891737 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6110(5) 0.7914(4) 1.0667(7) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.638296 0.842503 1.119079 0.095 Uiso 1 1 calc R U . . .
C27 C 0.5714(5) 0.7420(4) 1.1243(6) 0.0687(17) Uani 1 1 d . . . . .
H27 H 0.570355 0.760103 1.213840 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5328(4) 0.6654(3) 1.0509(6) 0.0552(14) Uani 1 1 d . . . . .
H28 H 0.506213 0.631093 1.091075 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5337(3) 0.6394(3) 0.9166(6) 0.0445(12) Uani 1 1 d . . . . .
H29 H 0.507505 0.587542 0.866521 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6567(3) 0.7183(3) 0.6787(5) 0.0382(10) Uani 1 1 d . . . . .
C31 C 0.6414(3) 0.7897(4) 0.5809(6) 0.0558(13) Uani 1 1 d . . . . .
H31 H 0.585730 0.806400 0.509108 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7086(4) 0.8361(4) 0.5895(8) 0.0731(17) Uani 1 1 d . . . . .
H32 H 0.697235 0.883703 0.522910 0.088 Uiso 1 1 calc R U . . .
C33 C 0.7898(4) 0.8139(4) 0.6922(8) 0.0688(16) Uani 1 1 d . . . . .
H33 H 0.834331 0.846027 0.697422 0.083 Uiso 1 1 calc R U . . .
C34 C 0.8065(4) 0.7423(4) 0.7902(7) 0.0662(16) Uani 1 1 d . . . . .
H34 H 0.862511 0.726071 0.860612 0.079 Uiso 1 1 calc R U . . .
C35 C 0.7405(3) 0.6949(4) 0.7843(6) 0.0523(13) Uani 1 1 d . . . . .
H35 H 0.752334 0.647319 0.851184 0.063 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Ru1 C1 93.7(3) . . ?
C17 Ru1 N1 171.6(3) . . ?
C1 Ru1 N1 77.9(3) . . ?
C17 Ru1 O1 111.1(3) . . ?
C1 Ru1 O1 155.20(19) . . ?
N1 Ru1 O1 77.3(2) . . ?
C17 Ru1 P1 88.54(4) . 2_565 ?
C1 Ru1 P1 94.59(3) . 2_565 ?
N1 Ru1 P1 92.11(4) . 2_565 ?
O1 Ru1 P1 86.33(4) . 2_565 ?
C17 Ru1 P1 88.54(4) . . ?
C1 Ru1 P1 94.59(3) . . ?
N1 Ru1 P1 92.11(4) . . ?
O1 Ru1 P1 86.33(4) . . ?
P1 Ru1 P1 170.52(6) 2_565 . ?
C30 P1 C18 103.1(2) . . ?
C30 P1 C24 103.6(2) . . ?
C18 P1 C24 103.1(2) . . ?
C30 P1 Ru1 118.44(16) . . ?
C18 P1 Ru1 115.50(15) . . ?
C24 P1 Ru1 111.40(15) . . ?
C8 O1 Ru1 110.7(3) . . ?
N2 N1 C7 122.8(6) . . ?
N2 N1 Ru1 120.4(5) . . ?
C7 N1 Ru1 116.8(4) . . ?
N1 N2 C6 110.5(5) . . ?
C2 C1 C6 116.4(6) . . ?
C2 C1 Ru1 133.9(5) . . ?
C6 C1 Ru1 109.7(5) . . ?
C1 C2 C3 122.2(7) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C1 121.6(6) . . ?
N2 C6 C5 116.2(6) . . ?
C1 C6 C5 122.3(6) . . ?
C8 C7 N1 111.8(5) . . ?
C8 C7 C16 122.3(6) . . ?
N1 C7 C16 125.9(6) . . ?
O1 C8 C7 123.4(6) . . ?
O1 C8 C9 118.4(5) . . ?
C7 C8 C9 118.2(5) . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.9(7) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C16 118.7(6) . . ?
C10 C11 C12 121.3(7) . . ?
C16 C11 C12 120.0(7) . . ?
C13 C12 C11 123.1(10) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 116.2(8) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 H13 121.9 . . ?
C15 C14 C13 123.9(8) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C7 125.0(6) . . ?
C15 C16 C11 117.3(6) . . ?
C7 C16 C11 117.7(6) . . ?
O2 C17 Ru1 176.2(7) . . ?
C19 C18 C23 117.1(4) . . ?
C19 C18 P1 123.3(4) . . ?
C23 C18 P1 119.5(4) . . ?
C20 C19 C18 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C29 C24 C25 118.8(4) . . ?
C29 C24 P1 119.5(3) . . ?
C25 C24 P1 121.6(3) . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C35 118.4(5) . . ?
C31 C30 P1 123.1(4) . . ?
C35 C30 P1 118.6(4) . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C17 1.853(7) . ?
Ru1 C1 2.046(6) . ?
Ru1 N1 2.069(6) . ?
Ru1 O1 2.192(4) . ?
Ru1 P1 2.3827(10) 2_565 ?
Ru1 P1 2.3827(10) . ?
P1 C30 1.823(5) . ?
P1 C18 1.826(5) . ?
P1 C24 1.831(4) . ?
O1 C8 1.304(7) . ?
O2 C17 1.151(8) . ?
N1 N2 1.274(7) . ?
N1 C7 1.414(9) . ?
N2 C6 1.400(8) . ?
C1 C2 1.377(9) . ?
C1 C6 1.412(9) . ?
C2 C3 1.386(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(9) . ?
C5 H5 0.9300 . ?
C7 C8 1.412(8) . ?
C7 C16 1.419(8) . ?
C8 C9 1.418(8) . ?
C9 C10 1.353(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.433(10) . ?
C10 H10 0.9300 . ?
C11 C16 1.440(10) . ?
C11 C12 1.440(12) . ?
C12 C13 1.332(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.445(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(9) . ?
C15 H15 0.9300 . ?
C18 C19 1.375(7) . ?
C18 C23 1.393(6) . ?
C19 C20 1.370(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.384(6) . ?
C24 C25 1.386(6) . ?
C25 C26 1.379(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.387(7) . ?
C30 C35 1.388(7) . ?
C31 C32 1.384(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.344(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
