Phosphine Substitution and Linkage Isomerization in Cyclopentadienylruthenium bis(triphenylphosphine)thiocyanide and selenocyanide, CpRu(PPh3)2NCS and CpRu(PPh3)2SeCN
Dang, Duy-Khoi; Cehreli, Damla; Rich, Benjamin S.; Haas, Terry E.; Fronczek, Frank R.; Kirss, Rein; Dalton Transactions  (2023) –; doi:10.1039/D3DT02397D

data_7713849
_publ_section_title
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 Phosphine Substitution and Linkage Isomerization in
 Cyclopentadienylruthenium bis(triphenylphosphine)thiocyanide and
 selenocyanide, CpRu(PPh3)2NCS and CpRu(PPh3)2SeCN
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02397D
_journal_year                    2023
_chemical_formula_moiety         'C37 H33 N P2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C38 H35 Cl2 N P2 Ru S'
_chemical_formula_weight         772.04
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   notdet
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                91.665(2)
_cell_angle_beta                 115.605(2)
_cell_angle_gamma                112.079(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3722(4)
_cell_length_b                   12.6828(4)
_cell_length_c                   13.5552(4)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3952
_cell_measurement_theta_min      2.9294
_cell_volume                     1730.16(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Photon II area detector'
_diffrn_measurement_method       'generic \w and \f'
_diffrn_radiation_monochromator  'Triumph graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.616
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'Mo fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7390
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.117
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0170P)^2^+5.9748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5702
_reflns_number_total             7223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02397d2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1730.16(10)
_cod_database_code               7713849
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              18560
_publcif_funding_html
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