Bis(allyl)-ruthenium(iv) complexes with phosphinous acid ligands as catalysts for nitrile hydration reactions.
Tomás-Mendivil, Eder; Francos, Javier; González-Fernández, Rebeca; González-Liste, Pedro J; Borge, Javier; Cadierno, Victorio; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13590–13603; doi:10.1039/c6dt02375d

data_7040099
_publ_section_title
;
 Bis(allyl)-ruthenium(iv) complexes with phosphinous acid ligands as
 catalysts for nitrile hydration reactions.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13590
_journal_page_last               13603
_journal_paper_doi               10.1039/c6dt02375d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C18 H22 Cl3 O2 P Ru'
_chemical_formula_weight         508.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.948(5)
_cell_angle_beta                 105.301(5)
_cell_angle_gamma                100.354(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4372(5)
_cell_length_b                   10.1173(6)
_cell_length_c                   12.3447(6)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.4850
_cell_measurement_theta_min      3.7650
_cell_volume                     983.99(10)
_computing_cell_refinement
'<i>CrysAlis^Pro^</i> (Agilent Technologies, XRD Products, 2013)'
_computing_data_collection
'<i>CrysAlis^Pro^</i> (Agilent Technologies, XRD Products, 2013)'
_computing_data_reduction
'<i>CrysAlis^Pro^</i> (Agilent Technologies, XRD Products, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9114
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.520
_diffrn_reflns_theta_min         3.772
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>CrysAlis^Pro^</i>, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1294P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3093
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02375d2.cif
_cod_data_source_block           3f
_cod_depositor_comments
'Adding full bibliography for 7040096--7040099.cif.'
_cod_database_code               7040099
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              77140