#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573613.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1573613
loop_
_publ_author_name
'Varadhan, Manikandan'
'Passi, Ibanpynhunlang'
'Chinnathangavel, Thangaraja'
'Rajendiran, Venugopal'
_publ_section_title
;
 (η6-Benzene)chlorido[2-(pyridin-2-yl)quinoline-κ2
 N,N′]ruthenium(II) tetrafluoridoborate
;
_journal_coeditor_code           WM4225
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x241240
_journal_paper_doi               10.1107/S2414314624012409
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Ru Cl (C6 H6) (C14 H10 N2)] B F4'
_chemical_formula_moiety         'C20 H16 Cl N2 Ru +, B F4 -'
_chemical_formula_sum            'C20 H16 B Cl F4 N2 Ru'
_chemical_formula_weight         507.68
_chemical_name_systematic
;
(η⁶-Benzene)chlorido[2-(pyridin-2-yl)quinoline-κ²N,N']\
ruthenium(II) tetrafluoridoborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.709(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4191(3)
_cell_length_b                   23.1476(9)
_cell_length_c                   9.9079(3)
_cell_measurement_reflns_used    4311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.648
_cell_measurement_theta_min      3.351
_cell_volume                     1924.35(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8112
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.648
_diffrn_reflns_theta_min         3.351
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.5779
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.410
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0396
_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/[σ²(Fo²)+(0.0353P)²+2.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3815
_reflns_number_total             4311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4225.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573613
#BEGIN Tags that were not found in dictionaries:
_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   0.563
_shelx_estimated_absorpt_t_max   0.685
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.36590(3) 0.35365(2) 0.55140(2) 0.03087(9) Uani d 1 . .
Cl Cl1 0.48682(11) 0.26281(4) 0.60853(11) 0.0510(2) Uani d 1 . .
F F2 0.0921(4) 0.5390(2) 0.8475(3) 0.1168(14) Uani d 1 . .
F F3 0.1988(4) 0.60983(16) 0.7391(5) 0.1201(14) Uani d 1 . .
F F4 0.3426(3) 0.53126(16) 0.7890(3) 0.0961(10) Uani d 1 . .
F F1 0.1343(5) 0.53076(17) 0.6300(3) 0.1116(13) Uani d 1 . .
C C19 0.3184(6) 0.3211(2) 0.3438(4) 0.0585(11) Uani d 1 . .
H H19 0.342384 0.285320 0.307946 0.070 Uiso calc 1 . .
N N2 0.2831(3) 0.35589(11) 0.7506(3) 0.0313(5) Uani d 1 . .
N N1 0.5548(3) 0.39139(12) 0.6693(3) 0.0353(6) Uani d 1 . .
C C14 0.1411(4) 0.33333(14) 0.7897(3) 0.0335(7) Uani d 1 . .
C C18 0.4281(5) 0.3648(2) 0.3419(4) 0.0543(10) Uani d 1 . .
H H18 0.524933 0.358972 0.305041 0.065 Uiso calc 1 . .
C C9 0.0871(4) 0.34711(15) 0.9181(3) 0.0395(8) Uani d 1 . .
C C11 -0.1533(4) 0.29144(18) 0.8644(4) 0.0514(10) Uani d 1 . .
H H11 -0.251959 0.278213 0.887140 0.062 Uiso calc 1 . .
C C20 0.1737(5) 0.3286(2) 0.3972(4) 0.0630(12) Uani d 1 . .
H H20 0.100838 0.298376 0.395571 0.076 Uiso calc 1 . .
C C2 0.8103(4) 0.43585(16) 0.6985(4) 0.0473(9) Uani d 1 . .
H H2 0.905866 0.445181 0.662876 0.057 Uiso calc 1 . .
C C12 -0.0967(4) 0.27603(17) 0.7396(4) 0.0477(9) Uani d 1 . .
H H12 -0.157907 0.251981 0.680845 0.057 Uiso calc 1 . .
C C5 0.5283(4) 0.40623(14) 0.7969(3) 0.0353(7) Uani d 1 . .
C C3 0.7831(4) 0.45260(17) 0.8276(4) 0.0500(9) Uani d 1 . .
H H3 0.858559 0.474045 0.879990 0.060 Uiso calc 1 . .
C C8 0.1852(5) 0.38125(18) 1.0081(4) 0.0493(9) Uani d 1 . .
H H8 0.151892 0.391143 1.092283 0.059 Uiso calc 1 . .
C C1 0.6957(4) 0.40530(16) 0.6226(4) 0.0430(8) Uani d 1 . .
H H1 0.715866 0.393750 0.535760 0.052 Uiso calc 1 . .
C C13 0.0473(4) 0.29590(16) 0.7031(4) 0.0402(8) Uani d 1 . .
H H13 0.083432 0.284658 0.620893 0.048 Uiso calc 1 . .
C C10 -0.0633(5) 0.32567(17) 0.9513(4) 0.0487(9) Uani d 1 . .
H H10 -0.100441 0.335336 1.034212 0.058 Uiso calc 1 . .
C C6 0.3742(4) 0.38674(15) 0.8414(3) 0.0368(7) Uani d 1 . .
B B1 0.1919(5) 0.5506(2) 0.7530(4) 0.0497(10) Uani d 1 . .
C C15 0.1378(5) 0.3804(3) 0.4524(4) 0.0678(14) Uani d 1 . .
H H15 0.041196 0.384661 0.490554 0.081 Uiso calc 1 . .
C C16 0.2430(7) 0.4273(2) 0.4530(4) 0.0717(15) Uani d 1 . .
H H16 0.216515 0.462854 0.488844 0.086 Uiso calc 1 . .
C C7 0.3287(5) 0.39968(17) 0.9715(4) 0.0462(9) Uani d 1 . .
H H7 0.396377 0.420705 1.031986 0.055 Uiso calc 1 . .
C C4 0.6408(4) 0.43679(17) 0.8778(4) 0.0480(9) Uani d 1 . .
H H4 0.620830 0.446693 0.965746 0.058 Uiso calc 1 . .
C C17 0.3906(6) 0.4190(2) 0.3973(4) 0.0636(12) Uani d 1 . .
H H17 0.463368 0.449282 0.397155 0.076 Uiso calc 1 . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 N2 . . 76.42(10) ?
N1 Ru1 C17 . . 89.37(14) ?
N2 Ru1 C17 . . 133.34(16) ?
N1 Ru1 C15 . . 137.61(19) ?
N2 Ru1 C15 . . 93.82(13) ?
C17 Ru1 C15 . . 67.46(19) ?
N1 Ru1 C16 . . 103.56(17) ?
N2 Ru1 C16 . . 102.37(14) ?
C17 Ru1 C16 . . 37.87(19) ?
C15 Ru1 C16 . . 37.6(2) ?
N1 Ru1 C19 . . 137.72(15) ?
N2 Ru1 C19 . . 145.23(14) ?
C17 Ru1 C19 . . 66.51(17) ?
C15 Ru1 C19 . . 65.71(18) ?
C16 Ru1 C19 . . 78.84(17) ?
N1 Ru1 C18 . . 104.47(14) ?
N2 Ru1 C18 . . 170.44(14) ?
C17 Ru1 C18 . . 37.83(17) ?
C15 Ru1 C18 . . 79.07(16) ?
C16 Ru1 C18 . . 68.10(17) ?
C19 Ru1 C18 . . 36.36(16) ?
N1 Ru1 C20 . . 168.06(15) ?
N2 Ru1 C20 . . 111.55(14) ?
C17 Ru1 C20 . . 78.70(17) ?
C15 Ru1 C20 . . 36.2(2) ?
C16 Ru1 C20 . . 66.6(2) ?
C19 Ru1 C20 . . 36.47(17) ?
C18 Ru1 C20 . . 66.14(16) ?
N1 Ru1 Cl1 . . 86.86(8) ?
N2 Ru1 Cl1 . . 88.14(7) ?
C17 Ru1 Cl1 . . 135.88(15) ?
C15 Ru1 Cl1 . . 134.61(17) ?
C16 Ru1 Cl1 . . 166.59(13) ?
C19 Ru1 Cl1 . . 87.78(13) ?
C18 Ru1 Cl1 . . 101.40(12) ?
C20 Ru1 Cl1 . . 101.94(15) ?
C18 C19 C20 . . 122.0(4) ?
C18 C19 Ru1 . . 71.9(2) ?
C20 C19 Ru1 . . 72.3(2) ?
C18 C19 H19 . . 119.0 ?
C20 C19 H19 . . 119.0 ?
Ru1 C19 H19 . . 129.4 ?
C6 N2 C14 . . 118.2(3) ?
C6 N2 Ru1 . . 114.8(2) ?
C14 N2 Ru1 . . 126.8(2) ?
C5 N1 C1 . . 118.7(3) ?
C5 N1 Ru1 . . 117.1(2) ?
C1 N1 Ru1 . . 124.0(2) ?
N2 C14 C13 . . 120.8(3) ?
N2 C14 C9 . . 120.7(3) ?
C13 C14 C9 . . 118.4(3) ?
C19 C18 C17 . . 118.5(4) ?
C19 C18 Ru1 . . 71.8(2) ?
C17 C18 Ru1 . . 70.1(2) ?
C19 C18 H18 . . 120.8 ?
C17 C18 H18 . . 120.8 ?
Ru1 C18 H18 . . 129.7 ?
C8 C9 C14 . . 118.6(3) ?
C8 C9 C10 . . 122.4(3) ?
C14 C9 C10 . . 119.0(3) ?
C10 C11 C12 . . 119.6(3) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C15 C20 C19 . . 119.8(5) ?
C15 C20 Ru1 . . 70.5(2) ?
C19 C20 Ru1 . . 71.2(2) ?
C15 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
Ru1 C20 H20 . . 130.9 ?
C1 C2 C3 . . 119.5(3) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C13 C12 C11 . . 121.1(4) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
N1 C5 C4 . . 121.0(3) ?
N1 C5 C6 . . 114.9(3) ?
C4 C5 C6 . . 124.1(3) ?
C2 C3 C4 . . 118.4(3) ?
C2 C3 H3 . . 120.8 ?
C4 C3 H3 . . 120.8 ?
C7 C8 C9 . . 119.7(3) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
N1 C1 C2 . . 122.4(3) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C12 C13 C14 . . 120.5(3) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C11 C10 C9 . . 121.3(3) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
N2 C6 C7 . . 123.0(3) ?
N2 C6 C5 . . 115.6(3) ?
C7 C6 C5 . . 121.4(3) ?
F2 B1 F1 . . 111.3(4) ?
F2 B1 F4 . . 112.1(4) ?
F1 B1 F4 . . 112.4(4) ?
F2 B1 F3 . . 107.6(4) ?
F1 B1 F3 . . 105.2(4) ?
F4 B1 F3 . . 107.8(4) ?
C20 C15 C16 . . 121.5(4) ?
C20 C15 Ru1 . . 73.4(3) ?
C16 C15 Ru1 . . 71.6(2) ?
C20 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
Ru1 C15 H15 . . 128.1 ?
C15 C16 C17 . . 117.9(4) ?
C15 C16 Ru1 . . 70.8(2) ?
C17 C16 Ru1 . . 70.6(2) ?
C15 C16 H16 . . 121.0 ?
C17 C16 H16 . . 121.0 ?
Ru1 C16 H16 . . 129.8 ?
C8 C7 C6 . . 119.5(3) ?
C8 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
C3 C4 C5 . . 120.0(4) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C16 C17 C18 . . 120.2(4) ?
C16 C17 Ru1 . . 71.5(2) ?
C18 C17 Ru1 . . 72.1(2) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
Ru1 C17 H17 . . 128.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 . 2.086(3) ?
Ru1 N2 . 2.147(3) ?
Ru1 C17 . 2.172(4) ?
Ru1 C15 . 2.173(4) ?
Ru1 C16 . 2.183(4) ?
Ru1 C19 . 2.196(4) ?
Ru1 C18 . 2.197(4) ?
Ru1 C20 . 2.209(4) ?
Ru1 Cl1 . 2.3840(9) ?
F2 B1 . 1.336(5) ?
F3 B1 . 1.381(6) ?
F4 B1 . 1.365(5) ?
F1 B1 . 1.354(5) ?
C19 C18 . 1.371(6) ?
C19 C20 . 1.379(6) ?
C19 H19 . 0.9300 ?
N2 C6 . 1.340(4) ?
N2 C14 . 1.388(4) ?
N1 C5 . 1.346(4) ?
N1 C1 . 1.347(4) ?
C14 C13 . 1.414(5) ?
C14 C9 . 1.423(4) ?
C18 C17 . 1.416(6) ?
C18 H18 . 0.9300 ?
C9 C8 . 1.407(5) ?
C9 C10 . 1.423(5) ?
C11 C10 . 1.355(6) ?
C11 C12 . 1.407(5) ?
C11 H11 . 0.9300 ?
C20 C15 . 1.361(8) ?
C20 H20 . 0.9300 ?
C2 C1 . 1.371(5) ?
C2 C3 . 1.373(6) ?
C2 H2 . 0.9300 ?
C12 C13 . 1.373(5) ?
C12 H12 . 0.9300 ?
C5 C4 . 1.384(5) ?
C5 C6 . 1.474(5) ?
C3 C4 . 1.384(5) ?
C3 H3 . 0.9300 ?
C8 C7 . 1.359(5) ?
C8 H8 . 0.9300 ?
C1 H1 . 0.9300 ?
C13 H13 . 0.9300 ?
C10 H10 . 0.9300 ?
C6 C7 . 1.407(5) ?
C15 C16 . 1.403(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.413(7) ?
C16 H16 . 0.9300 ?
C7 H7 . 0.9300 ?
C4 H4 . 0.9300 ?
C17 H17 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 F4 3_667 0.93 2.48 3.375(5) 162.3 yes
C16 H16 F1 1_555 0.93 2.24 3.148(6) 162.0 yes
C19 H19 Cl1 4_565 0.93 2.65 3.429(4) 141.9 yes
