Unraveling the coordination isomerism by ligand hyperfine NMR shifts
Cidlinská, Dora; Chyba, Jan; Munzarova, Marketa; Yurenko, Yevgen P.; Novotny, Jan; Marek, Radek; Chemical Science  (2026) –; doi:10.1039/D5SC09905F

data_1576811
_publ_section_title
;
 Unraveling the coordination isomerism by ligand hyperfine NMR shifts.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              9042
_journal_page_last               9048
_journal_paper_doi               10.1039/d5sc09905f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C11 H17 Cl6 N2 O2 Ru'
_chemical_formula_weight         523.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3791(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.33347(12)
_cell_length_b                   8.93579(7)
_cell_length_c                   15.08676(13)
_cell_measurement_reflns_used    11244
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      77.0040
_cell_measurement_theta_min      5.7880
_cell_volume                     1961.70(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12194
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.138
_diffrn_reflns_theta_min         5.811
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    14.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0306P)^2^+3.9951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2069
_reflns_number_total             2075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09905f2.cif
_cod_data_source_block           EQ1
_cod_depositor_comments
'Adding full bibliography for 1576811--1576812.cif.'
_cod_original_cell_volume        1961.69(3)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1576811
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.227
_shelx_estimated_absorpt_t_max   0.678
_oxdiff_exptl_absorpt_empirical_full_min 0.712
_oxdiff_exptl_absorpt_empirical_full_max 2.166
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              15027