Catalytic isomerization of allylic alcohols in water by [RuClCp(PTA)2], [RuClCp(HPTA)2]Cl2·2H2O, [RuCp(DMSO-κS)(PTA)2]Cl, [RuCp(DMSO-κS)(PTA)2](OSO2CF3) and [RuCp(DMSO-κS)(HPTA)2]Cl3·2H2O.
Serrano-Ruiz, Manuel; Lorenzo-Luis, Pablo; Romerosa, Antonio; Mena-Cruz, Adrian; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7622–7630; doi:10.1039/c3dt32998d

data_7021384
_publ_section_title
;
 Catalytic isomerization of allylic alcohols in water by [RuClCp(PTA)2],
 [RuClCp(HPTA)2]Cl2&#x00B7;2H2O, [RuCp(DMSO-\kS)(PTA)2]Cl,
 [RuCp(DMSO-\kS)(PTA)2](OSO2CF3) and
 [RuCp(DMSO-\kS)(HPTA)2]Cl3&#x00B7;2H2O.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7622
_journal_page_last               7630
_journal_paper_doi               10.1039/c3dt32998d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C19 H39 Cl3 N6 O3 P2 Ru S'
_chemical_formula_weight         700.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2596(3)
_cell_length_b                   18.5862(5)
_cell_length_c                   12.4045(3)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      49.407
_cell_measurement_theta_min      4.671
_cell_volume                     2826.48(12)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13813
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+2.0016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                2188
_reflns_number_total             2478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32998d.txt
_cod_data_source_block           ms448h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7021384