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_7717092
_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 Cl2 N2 Rh, F6 P '
_chemical_formula_sum            'C20 H22 Cl2 F6 N2 P Rh'
_chemical_formula_weight         609.17
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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
;
2024-07-29 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                   13.1255(3)
_cell_length_b                   12.7366(3)
_cell_length_c                   27.4694(7)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.329
_cell_measurement_theta_min      3.2175
_cell_volume                     4592.18(19)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 and APEX2_2014.11-0'
_computing_data_reduction        'SAINT V8.34A'
_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      200(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Helios multilayer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40635
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         70.323
_diffrn_reflns_theta_min         3.218
_diffrn_source                   'microfocus rotating anode generator'
_diffrn_source_current           '45 mA'
_diffrn_source_type              'Bruker MicroStar'
_diffrn_source_voltage           '60 kV'
_exptl_absorpt_coefficient_mu    9.374
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2014/5 - 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    1.762
_exptl_crystal_description       Near
_exptl_crystal_F_000             2432
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7533
_exptl_transmission_factor_min   0.5108
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0121P)^2^+34.1766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4174
_reflns_number_total             4291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01766h3.cif
_cod_data_source_block           q01i
_cod_depositor_comments
'Adding full bibliography for 7717092--7717094.cif.'
_cod_database_code               7717092
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.603
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_shelx_res_checksum              612
_shelx_hkl_checksum              78763