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_7713847
_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         'C42 H35 N P2 Ru Se'
_chemical_formula_sum            'C42 H35 N P2 Ru Se'
_chemical_formula_weight         795.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.698(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2161(14)
_cell_length_b                   10.9631(8)
_cell_length_c                   18.8210(15)
_cell_measurement_reflns_used    3623
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.21
_cell_volume                     3414.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.1287
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.614
_diffrn_reflns_theta_min         1.230
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.866
_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    1.548
_exptl_crystal_description       lath
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0276P)^2^+1.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6628
_reflns_number_total             10479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02397d2.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713847
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              75038