Half-sandwich organometallic Ru and Rh complexes of (N,N) donor compounds: effect of ligand methylation on solution speciation and anticancer activity.
Mészáros, János P; Pape, Veronika F. S.; Szakács, Gergely; Németi, Gábor; Dénes, Márk; Holczbauer, Tamás; May, Nóra V; Enyedy, Éva A; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8218–8231; doi:10.1039/d1dt00808k

data_7707426
_publ_section_title
;
 Half-sandwich organometallic Ru and Rh complexes of (N,N) donor
 compounds: effect of ligand methylation on solution speciation and
 anticancer activity.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8218
_journal_page_last               8231
_journal_paper_doi               10.1039/d1dt00808k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H27 Cl N2 Rh, C F3 O3 S'
_chemical_formula_sum            'C25 H27 Cl F3 N2 O3 Rh S'
_chemical_formula_weight         630.91
_chemical_name_systematic
'Chloro-(\h5-pentamethylcyclopentadienyl)-( 2,9-dimethyl-1,10-phenanthroline)- rhodium(III) trifluoromethanesulfonate ''
_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-2018/3
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.586(7)
_cell_angle_beta                 95.655(7)
_cell_angle_gamma                102.341(7)
_cell_formula_units_Z            4
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_cell_length_b                   12.2115(11)
_cell_length_c                   26.231(3)
_cell_measurement_reflns_used    39487
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      25.380
_cell_measurement_theta_min      3.085
_cell_volume                     2529.9(5)
_computing_cell_refinement
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_collection
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      128(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         3.084
_exptl_absorpt_coefficient_mu    0.916
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_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+54.6494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7039
_reflns_number_total             9213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00808k2.cif
_cod_data_source_block           VI_RhCpneoCl_CF3SO3
_cod_depositor_comments
'Adding full bibliography for 7707424--7707429.cif.'
_cod_original_cell_volume        2529.9(4)
_cod_database_code               7707426
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88615
_shelx_hkl_checksum              53369