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_1576812
_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            'C10 H15 Cl4 N2 O2 Ru'
_chemical_formula_weight         438.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                86.5353(9)
_cell_angle_beta                 86.7221(10)
_cell_angle_gamma                81.2162(12)
_cell_formula_units_Z            4
_cell_length_a                   7.70943(12)
_cell_length_b                   8.63316(11)
_cell_length_c                   25.6307(2)
_cell_measurement_reflns_used    22834
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      77.2810
_cell_measurement_theta_min      5.1800
_cell_volume                     1680.82(4)
_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)'
_diffrn_ambient_temperature      119.98(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39228
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.747
_diffrn_reflns_theta_min         3.459
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    13.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52912
_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    1.731
_exptl_crystal_description       Prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+2.4568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6518
_reflns_number_total             6981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09905f2.cif
_cod_data_source_block           AX1
_cod_depositor_comments
'Adding full bibliography for 1576811--1576812.cif.'
_cod_database_code               1576812
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.414
_shelx_estimated_absorpt_t_max   0.616
_oxdiff_exptl_absorpt_empirical_full_min 0.710
_oxdiff_exptl_absorpt_empirical_full_max 1.807
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              70896