Photochemical Resolution of a Thermally Inert Cyclometalated Ru(phbpy)(N-N)(Sulfoxide)<sup>+</sup> Complex.
Lameijer, Lucien N.; van de Griend, Corjan; Hopkins, Samantha L.; Volbeda, Anne-Geert; Askes, Sven H. C.; Siegler, Maxime A.; Bonnet, Sylvestre; Journal of the American Chemical Society 141 (2019) 352–362; doi:10.1021/jacs.8b10264

data_4133473
_publ_section_title
;
 Photochemical Resolution of a Thermally Inert Cyclometalated
 Ru(phbpy)(N-N)(Sulfoxide)<sup>+</sup> Complex.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              352
_journal_page_last               362
_journal_paper_doi               10.1021/jacs.8b10264
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C36 H27 N6 O Ru S, 0.755(F6 P), 0.245(Cl) [+ solvent]'
_chemical_formula_sum            'C36 H27 Cl0.24 F4.53 N6 O P0.76 Ru S'
_chemical_formula_weight         810.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 116.312(2)
_cell_angle_gamma                90
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_cell_length_a                   15.6544(3)
_cell_length_b                   38.0206(6)
_cell_length_c                   14.7943(3)
_cell_measurement_reflns_used    12671
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.07
_cell_measurement_theta_min      3.31
_cell_volume                     7893.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25819
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.890
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    4.640
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.182
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       lath
_exptl_crystal_F_000             3274
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.646
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     1366
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1050P)^2^+27.6141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6677
_reflns_number_total             7765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            '[4]PF6.cif'
_cod_data_source_block           4_PF6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133473
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72850
_shelx_hkl_checksum              97208
_shelx_fab_checksum              42745