Fluorine-Substituted Cyclometallated Rhodium(III) Complexes with α-Diimine Ancillary Ligands: Synthesis, Structure, Photophysical and DNA-Binding Properties
Wójcik, Patryk; Latouche, Camille; Kamecka, Anna; Suwinska, Kinga; Masternak, Joanna; Urbaniak, Mariusz; Dalton Transactions  (2025) –; doi:10.1039/D5DT02369F

data_7719939
_publ_section_title
;
 Fluorine-Substituted Cyclometallated Rhodium(III) Complexes with
 \a-Diimine Ancillary Ligands: Synthesis, Structure, Photophysical and
 DNA-Binding Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02369F
_journal_year                    2025
_chemical_formula_sum            'C30.25 H18.5 Cl0.5 F10 N6 P Rh'
_chemical_formula_weight         807.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   'C30  H18  F4  N6 Rh+, P F6-, 0.25 C H2 Cl2'
_audit_creation_method
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-09-24 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.818(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.665(8)
_cell_length_b                   12.886(6)
_cell_length_c                   29.875(14)
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.9567
_cell_measurement_theta_min      2.6208
_cell_measurement_wavelength     0.71073
_cell_volume                     6543(5)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'BIS 8.5.5.6/2024-10-24'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            PhotonII_7
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   0.000 deg omega=   0.000 deg chi=  54.739 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   0.000 deg omega=   0.000 deg chi=  54.739 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 187.9; len= 199.0; end= 386.9 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   8.899 deg phi= 255.001 deg chi=  54.739 deg] 
measure for 30.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 187.9; len= 199.0; end= 386.9 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   8.899 deg phi=  50.999 deg chi=  54.739 deg] 
measure for 30.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 187.9; len= 199.0; end= 386.9 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   8.899 deg phi= 153.000 deg chi=  54.739 deg] 
measure for 30.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 195.8; len= 201.0; end= 396.8 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=  13.348 deg phi=   0.000 deg chi=  54.739 deg] 
measure for 30.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 187.9; len= 199.0; end= 386.9 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   8.899 deg phi= 306.000 deg chi=  54.739 deg] 
measure for 30.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 187.9; len= 199.0; end= 386.9 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   8.899 deg phi= 203.999 deg chi=  54.739 deg] 
measure for 30.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 187.9; len= 199.0; end= 386.9 at [Counterclockwise Eulerian 
angles: dx= 58.82 mm theta=   8.899 deg phi= 102.001 deg chi=  54.739 deg] 
measure for 30.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_device       'FIXEDCHI diffractometer'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            161754
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.549
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_target            Mo
_diffrn_source_type              'INCOATEC I\mS'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_description       needle
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         13359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+10.6009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9828
_reflns_number_total             13359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02369f2.cif
_cod_data_source_block           mo_S321c_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30.25 H18.50 Cl0.50 F10 N6 P Rh'
_cod_database_code               7719939
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.9167
_bruker_diffrn_measurement_temperature_device Cryostream
_diffrn_measurement_bruker_total_exposure_time 42210.0
_diffrn_reflns_bruker_av_norm_i  582.321
_diffrn_reflns_bruker_number_gt  127411
_computing_bruker_data_scaling
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              38101