Polypyrrole-functionalized ruthenium carbene catalysts as efficient heterogeneous systems for olefin epoxidation.
Dakkach, Mohamed; Fontrodona, Xavier; Parella, Teodor; Atlamsani, Ahmed; Romero, Isabel; Rodríguez, Montserrat; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9916–9923; doi:10.1039/c4dt00698d

data_7030479
_publ_section_title
;
 Polypyrrole-functionalized ruthenium carbene catalysts as efficient
 heterogeneous systems for olefin epoxidation.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9916
_journal_page_last               9923
_journal_paper_doi               10.1039/c4dt00698d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C21 H28 Cl2 N4 O Ru S'
_chemical_formula_sum            'C21 H28 Cl2 N4 O Ru S'
_chemical_formula_weight         556.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.506(9)
_cell_angle_beta                 90.074(9)
_cell_angle_gamma                94.764(10)
_cell_formula_units_Z            4
_cell_length_a                   9.495(6)
_cell_length_b                   15.469(10)
_cell_length_c                   16.457(10)
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.44
_cell_volume                     2351(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  CCD
_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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31286
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.413684
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2.10 BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.326
_refine_diff_density_min         -5.491
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10990
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2396
_refine_ls_R_factor_gt           0.1806
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+188.8155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4341
_refine_ls_wR_factor_ref         0.4656
_reflns_number_gt                6597
_reflns_number_total             10990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00698d2.cif
_cod_data_source_block           complex_2b
_cod_depositor_comments
'Adding full bibliography for 7030478--7030479.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030479