(η6-Benzene)chlorido[2-(pyridin-2-yl)quinoline-κ2 N,N′]ruthenium(II) tetrafluoridoborate
Varadhan, Manikandan; Passi, Ibanpynhunlang; Chinnathangavel, Thangaraja; Rajendiran, Venugopal; IUCrData 10 (2025) x241240–; doi:10.1107/S2414314624012409

data_1573613
_publ_section_title
;
 (\h6-Benzene)chlorido[2-(pyridin-2-yl)quinoline-\k2
 N,N&#x2032;]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
;
(\h^6^-Benzene)chlorido[2-(pyridin-2-yl)quinoline-\k^2^<i>N</i>,<i>N</i>']\
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
;
<i>SHELXT</i> (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       '\w 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/[\s^2^(Fo^2^)+(0.0353P)^2^+2.2897P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.685
_shelx_hkl_checksum              96582
_shelx_res_checksum              37792