Operationally unsaturated ruthenium complex stabilized by a phosphine 1-azaallyl ligand.
Kindervater, Meagan B.; Staroverov, Viktor N.; Jackman, Kyle M. K.; Fogh, Amanda A.; Kelley, Leslie S. G.; Lim, Lisabeth; Sirohey, Sofia A.; Boyle, Paul D.; Blacquiere, Johanna M.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d2dt04020d

data_7713546
_publ_section_title
;
 Operationally unsaturated ruthenium complex stabilized by a phosphine
 1-azaallyl ligand.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt04020d
_journal_year                    2023
_chemical_formula_sum            'C32 H37 Cl N P Ru'
_chemical_formula_weight         603.11
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-11 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.873(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.261(3)
_cell_length_b                   11.225(3)
_cell_length_c                   16.025(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.28
_cell_measurement_theta_min      2.42
_cell_volume                     2839.7(11)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.695
_diffrn_reflns_theta_min         3.185
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     363
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0382P)^2^+0.9731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7696
_reflns_number_total             10400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04020d2.cif
_cod_data_source_block           b21021
_cod_original_cell_volume        2839.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713546
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              13793
_shelx_hkl_checksum              83792