#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:04:24 +0300 (Fri, 05 May 2023) $
#$Revision: 283409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062254.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_7062254
loop_
_publ_author_name
'Chandra, Anushri'
'Dhibar, Papu'
'Dutta, Pragna'
'Paul, Piyali'
'Bhattacharya, Samaresh'
_publ_section_title
;
 N-(Aryl)pyrrole-2-aldimine complexes of ruthenium: synthesis, structure,
 and spectral and electrochemical properties
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3492
_journal_page_last               3501
_journal_paper_doi               10.1039/D2NJ05295D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C26 H30 N4 O2 Ru S2'
_chemical_formula_sum            'C26 H30 N4 O2 Ru S2'
_chemical_formula_weight         595.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2022-12-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.136(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9301(12)
_cell_length_b                   12.2534(10)
_cell_length_c                   14.5416(12)
_cell_measurement_reflns_used    1091
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.16
_cell_volume                     2639.7(4)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40258
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.780
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1104.630
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.8452
_refine_diff_density_min         -0.6898
_refine_diff_density_rms         0.0811
_refine_ls_d_res_high            0.7799
_refine_ls_d_res_low             9.4421
_refine_ls_goodness_of_fit_ref   1.1054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1054
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+9.4041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2600
_reflns_number_total             2932
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj05295d2.cif
_cod_data_source_block           SB_AC_RD_20_0m_a
_cod_depositor_comments
'Adding full bibliography for 7062252--7062255.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062254
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C5(H5), C1(H1), C11(H11), C7(H7), C10(H10), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.5 0.75999(3) 0.25 0.03379(11) Uani 1.000000 2 S T P
S1 S 0.49903(5) 0.88599(6) 0.36204(5) 0.03895(18) Uani 1.000000 1 . . .
O1 O 0.58271(15) 0.9470(2) 0.39512(18) 0.0547(6) Uani 1.000000 1 . . .
N1 N 0.36097(16) 0.7440(2) 0.24823(18) 0.0373(5) Uani 1.000000 1 . . .
N2 N 0.49084(15) 0.62791(19) 0.34552(16) 0.0339(5) Uani 1.000000 1 . . .
C4 C 0.3364(2) 0.6557(3) 0.2992(2) 0.0401(6) Uani 1.000000 1 . . .
C3 C 0.2422(2) 0.6477(3) 0.2904(3) 0.0533(8) Uani 1.000000 1 . . .
H3 H 0.2085(2) 0.5960(3) 0.3179(3) 0.0639(10) Uiso 1.000000 1 R . .
C2 C 0.2095(2) 0.7317(3) 0.2328(3) 0.0560(9) Uani 1.000000 1 . . .
H2 H 0.1491(2) 0.7475(3) 0.2137(3) 0.0672(11) Uiso 1.000000 1 R . .
C5 C 0.4074(2) 0.5952(3) 0.3471(2) 0.0424(7) Uani 1.000000 1 . . .
H5 H 0.3954(2) 0.5326(3) 0.3796(2) 0.0509(8) Uiso 1.000000 1 R . .
C1 C 0.2841(2) 0.7888(3) 0.2084(2) 0.0461(7) Uani 1.000000 1 . . .
H1 H 0.2808(2) 0.8496(3) 0.1698(2) 0.0553(9) Uiso 1.000000 1 R . .
C6 C 0.5634(2) 0.5621(3) 0.3853(2) 0.0440(7) Uani 1.000000 1 . . .
C13 C 0.4127(2) 0.9867(3) 0.3372(3) 0.0590(10) Uani 1.000000 1 . . .
H13a H 0.4110(13) 1.0328(15) 0.3903(8) 0.0885(14) Uiso 1.000000 1 GR . .
H13b H 0.4253(11) 1.0300(15) 0.2853(13) 0.0885(14) Uiso 1.000000 1 GR . .
H13c H 0.3553(4) 0.9512(3) 0.323(2) 0.0885(14) Uiso 1.000000 1 GR . .
C11 C 0.5614(3) 0.4486(3) 0.3755(3) 0.0601(10) Uani 1.000000 1 . . .
H11 H 0.5112(3) 0.4142(3) 0.3437(3) 0.0721(12) Uiso 1.000000 1 R . .
C7 C 0.6384(2) 0.6115(4) 0.4330(2) 0.0568(9) Uani 1.000000 1 . . .
H7 H 0.6403(2) 0.6870(4) 0.4398(2) 0.0681(11) Uiso 1.000000 1 R . .
C10 C 0.6352(4) 0.3878(4) 0.4137(3) 0.0864(17) Uani 1.000000 1 . . .
H10 H 0.6343(4) 0.3123(4) 0.4071(3) 0.104(2) Uiso 1.000000 1 R . .
C8 C 0.7109(3) 0.5484(5) 0.4707(3) 0.0800(15) Uani 1.000000 1 . . .
H8 H 0.7612(3) 0.5819(5) 0.5029(3) 0.0960(18) Uiso 1.000000 1 R . .
C9 C 0.7093(4) 0.4370(6) 0.4608(4) 0.096(2) Uani 1.000000 1 . . .
H9 H 0.7583(4) 0.3952(6) 0.4861(4) 0.116(2) Uiso 1.000000 1 R . .
C12 C 0.4599(3) 0.8291(3) 0.4631(2) 0.0587(9) Uani 1.000000 1 . . .
H12a H 0.5050(9) 0.7810(19) 0.4933(12) 0.0880(14) Uiso 1.000000 1 GR . .
H12b H 0.4485(19) 0.8868(4) 0.5047(9) 0.0880(14) Uiso 1.000000 1 GR . .
H12c H 0.4052(11) 0.789(2) 0.4454(3) 0.0880(14) Uiso 1.000000 1 GR . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
S1 Ru1 S1 93.14(4) . 2_655 ?
N1 Ru1 S1 98.73(7) 2_655 . ?
N1 Ru1 S1 98.73(7) . 2_655 ?
N1 Ru1 S1 88.70(7) 2_655 2_655 ?
N1 Ru1 S1 88.70(7) . . ?
N1 Ru1 N1 169.21(13) . 2_655 ?
N2 Ru1 S1 173.54(7) . 2_655 ?
N2 Ru1 S1 92.42(7) . . ?
N2 Ru1 S1 173.54(7) 2_655 . ?
N2 Ru1 S1 92.42(7) 2_655 2_655 ?
N2 Ru1 N1 93.71(9) 2_655 . ?
N2 Ru1 N1 78.10(9) . . ?
N2 Ru1 N1 93.71(9) . 2_655 ?
N2 Ru1 N1 78.10(9) 2_655 2_655 ?
N2 Ru1 N2 82.23(12) . 2_655 ?
O1 S1 Ru1 120.04(10) . 2_655 ?
C13 S1 Ru1 113.39(13) . 2_655 ?
C13 S1 O1 105.94(16) . . ?
C12 S1 Ru1 111.12(12) . 2_655 ?
C12 S1 O1 106.13(17) . . ?
C12 S1 C13 97.7(2) . . ?
C4 N1 Ru1 113.35(19) . 2_655 ?
C1 N1 Ru1 140.1(2) . 2_655 ?
C1 N1 C4 106.4(3) . . ?
C5 N2 Ru1 112.3(2) . 2_655 ?
C6 N2 Ru1 125.93(19) . 2_655 ?
C6 N2 C5 119.9(3) . . ?
C3 C4 N1 109.6(3) . . ?
C5 C4 N1 116.3(3) . . ?
C5 C4 C3 134.1(3) . . ?
H3 C3 C4 126.9(2) . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 H3 126.9(2) . . ?
H2 C2 C3 126.4(2) . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 H2 126.4(2) . . ?
C4 C5 N2 119.3(3) . . ?
H5 C5 N2 120.36(17) . . ?
H5 C5 C4 120.36(18) . . ?
C2 C1 N1 110.7(3) . . ?
H1 C1 N1 124.66(19) . . ?
H1 C1 C2 124.7(2) . . ?
C11 C6 N2 121.3(3) . . ?
C7 C6 N2 119.2(3) . . ?
C7 C6 C11 119.5(3) . . ?
H13a C13 S1 109.5 . . ?
H13b C13 S1 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 S1 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H11 C11 C6 120.4(2) . . ?
C10 C11 C6 119.1(5) . . ?
C10 C11 H11 120.4(3) . . ?
H7 C7 C6 120.1(2) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1(3) . . ?
H10 C10 C11 119.4(3) . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.4(3) . . ?
H8 C8 C7 119.6(3) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6(3) . . ?
C8 C9 C10 119.6(4) . . ?
H9 C9 C10 120.2(3) . . ?
H9 C9 C8 120.2(3) . . ?
H12a C12 S1 109.5 . . ?
H12b C12 S1 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 S1 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
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 S1 2.2459(8) . ?
Ru1 S1 2.2459(8) 2_655 ?
Ru1 N1 2.082(2) 2_655 ?
Ru1 N1 2.082(2) . ?
Ru1 N2 2.148(2) 2_655 ?
Ru1 N2 2.148(2) . ?
S1 O1 1.484(2) . ?
S1 C13 1.789(3) . ?
S1 C12 1.789(4) . ?
N1 C4 1.387(4) . ?
N1 C1 1.337(4) . ?
N2 C5 1.312(4) . ?
N2 C6 1.416(4) . ?
C4 C3 1.400(4) . ?
C4 C5 1.406(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.398(5) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C6 C11 1.398(5) . ?
C6 C7 1.382(5) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.388(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(8) . ?
C9 H9 0.9300 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C4 C3 -177.0(2) 2_655 . . . ?
Ru1 N1 C4 C3 -177.0(2) . . . . ?
Ru1 N1 C4 C5 3.2(2) . . . . ?
Ru1 N1 C4 C5 3.2(2) 2_655 . . . ?
Ru1 N1 C1 C2 175.3(4) 2_655 . . . ?
Ru1 N1 C1 C2 175.3(4) . . . . ?
Ru1 N2 C5 C4 -8.3(2) 2_655 . . . ?
Ru1 N2 C5 C4 -8.3(2) . . . . ?
Ru1 N2 C6 C11 -123.4(3) . . . . ?
Ru1 N2 C6 C11 -123.4(3) 2_655 . . . ?
Ru1 N2 C6 C7 55.1(3) 2_655 . . . ?
Ru1 N2 C6 C7 55.1(3) . . . . ?
N1 C4 C3 C2 0.5(3) . . . . ?
N1 C4 C5 N2 3.7(3) . . . . ?
N1 C1 C2 C3 -0.0(3) . . . . ?
N2 C5 C4 C3 -176.1(3) . . . . ?
N2 C6 C11 C10 178.3(3) . . . . ?
N2 C6 C7 C8 -178.6(3) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C6 C11 C10 C9 0.3(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C11 C10 C9 C8 -0.1(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
