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_7041262
_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            'C41 H44 Cl N4 O P Ru'
_chemical_formula_weight         776.29
_chemical_name_systematic        RuCl(py)3(Ph2PC6H4NCHCH(CH3)2)
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 106.706(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.445(4)
_cell_length_b                   25.327(9)
_cell_length_c                   16.190(6)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.40
_cell_volume                     3709(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.959
_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  0.0791
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52911
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.519
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 3285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         10918
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                8349
_reflns_number_total             10918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04088h2.cif
_cod_data_source_block           b16006
_cod_depositor_comments
'Adding full bibliography for 7041261--7041262.cif.'
_cod_original_cell_volume        3710(3)
_cod_database_code               7041262
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              86809
_solvent_exptl_crystal_recrystallization_method
'pentane into a solution in THF'