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_7040097
_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            'C24 H30.77 Cl2.23 O0.77 P Ru'
_chemical_formula_weight         542.67
_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   mixed
_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                90.845(2)
_cell_angle_beta                 108.020(2)
_cell_angle_gamma                97.486(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7474(2)
_cell_length_b                   10.6446(3)
_cell_length_c                   12.2667(4)
_cell_measurement_reflns_used    10463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.3730
_cell_measurement_theta_min      4.1850
_cell_volume                     1197.96(6)
_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      293(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23573
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.717
_diffrn_reflns_theta_min         3.796
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64025
_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    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0526P)^2^+0.6359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3854
_reflns_number_total             4463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02375d2.cif
_cod_data_source_block           2d-3d
_cod_depositor_comments
'Adding full bibliography for 7040096--7040099.cif.'
_cod_original_cell_volume        1197.98(6)
_cod_database_code               7040097
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.350
_shelx_estimated_absorpt_t_max   0.636
_shelx_res_checksum              15391