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_7713848
_publ_section_title
;
 Phosphine Substitution and Linkage Isomerization in
 Cyclopentadienylruthenium bis(triphenylphosphine)thiocyanide and
 selenocyanide, CpRu(PPh3)2NCS and CpRu(PPh3)2SeCN
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02397D
_journal_year                    2023
_chemical_formula_moiety         'C37 H33 N P2 Ru Se'
_chemical_formula_sum            'C37 H33 N P2 Ru Se'
_chemical_formula_weight         733.61
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1668(9)
_cell_length_b                   21.2752(12)
_cell_length_c                   11.1139(7)
_cell_measurement_reflns_used    3491
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.46
_cell_volume                     3113.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33888
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         1.819
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         7747
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.1060
_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^)+39.5790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5305
_reflns_number_total             7747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02397d2.cif
_cod_data_source_block           4b
_cod_database_code               7713848
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              25532