Redox properties of [Cp*Rh] complexes supported by mono-substituted 2,2'-bipyridyl ligands.
Stiel, Jonah P.; Henke, Wade C.; Moore, William N. G.; Barker, Nathaniel M.; Oliver, Allen G.; Day, Victor W.; Blakemore, James D.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16956–16965; doi:10.1039/d4dt01766h

data_7717093
_publ_section_title
;
 Redox properties of [Cp*Rh] complexes supported by mono-substituted
 2,2'-bipyridyl ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16956
_journal_page_last               16965
_journal_paper_doi               10.1039/d4dt01766h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H22 Cl N3 O2 Rh, C F3 O3 S '
_chemical_formula_sum            'C21 H22 Cl F3 N3 O5 Rh S'
_chemical_formula_weight         623.83
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.676(3)
_cell_length_b                   22.527(5)
_cell_length_c                   15.898(3)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.9975
_cell_measurement_theta_min      2.5635
_cell_volume                     4897.8(18)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'ShelXle (H\"ubschle 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON-II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         1.568
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           '35 mA'
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       Stacked
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6943
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10019
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0356P)^2^+14.5003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7624
_reflns_number_total             10019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01766h3.cif
_cod_data_source_block           a11a-no33
_cod_depositor_comments
'Adding full bibliography for 7717092--7717094.cif.'
_cod_original_cell_volume        4897.9(17)
_cod_database_code               7717093
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.957
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_shelx_res_checksum              69599
_shelx_hkl_checksum              96432