Phosphine-imine and -enamido ligands for acceptorless dehydrogenation catalysis.
Stubbs, J. M.; Firth, K. F.; Bridge, B. J.; Berger, K. J.; Hazlehurst, R. J.; Boyle, P. D.; Blacquiere, J. M.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 647–650; doi:10.1039/c6dt04088h

data_7041261
_publ_section_title
;
 Phosphine-imine and -enamido ligands for acceptorless dehydrogenation
 catalysis.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              647
_journal_page_last               650
_journal_paper_doi               10.1039/c6dt04088h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C46 H51 Cl2 N3 O2 P2 Ru'
_chemical_formula_weight         911.81
_chemical_name_systematic        RuCl2(PPh3)(Ph2PC6H4NCHCH(CH3)2)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.131(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.730(8)
_cell_length_b                   10.286(4)
_cell_length_c                   22.226(10)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.23
_cell_volume                     4511(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0574
_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       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86325
_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         26.414
_diffrn_reflns_theta_min         3.003
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9234
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.3894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6341
_reflns_number_total             9234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04088h2.cif
_cod_data_source_block           b15322
_cod_depositor_comments
'Adding full bibliography for 7041261--7041262.cif.'
_cod_database_code               7041261
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              43372
_solvent_exptl_crystal_recrystallization_method
'Et2O into a solution in acetone'