Impact of Electronic Modification of the Chelating Benzylidene Ligand incis-Dichloro-Configured Second-Generation Olefin Metathesis Catalysts on Their Activity
Pump, Eva; Poater, Albert; Zirngast, Michaela; Torvisco, Ana; Fischer, Roland; Cavallo, Luigi; Slugovc, Christian; Organometallics 33 (2014) 2806–; doi:10.1021/om500315t

data_4083414
_publ_section_title
;
 Impact of Electronic Modification of the Chelating Benzylidene Ligand
 incis-Dichloro-Configured Second-Generation Olefin Metathesis Catalysts
 on Their Activity
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2806
_journal_paper_doi               10.1021/om500315t
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H38 Cl2 N2 O3 Ru'
_chemical_formula_sum            'C32 H38 Cl2 N2 O3 Ru'
_chemical_formula_weight         670.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2013-07-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.181(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9390(7)
_cell_length_b                   33.3485(18)
_cell_length_c                   8.0047(5)
_cell_measurement_reflns_used    213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      2.53
_cell_volume                     3126.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18620
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+27.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                4087
_reflns_number_total             5817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500315t_si_002.cif
_cod_data_source_block           ja2009_fin
_cod_depositor_comments
'Adding full bibliography for 4083414--4083416.cif.'
_cod_database_code               4083414
_publcif_datablock.id            {c9e5114f-72a5-48ec-916e-02573d054bc1}
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3a(0.04) H3b(0.04) H12a(0.056) H12b(0.056) H12c(0.056) H8(0.044)
 H17(0.047) H21a(0.059) H21b(0.059) H21c(0.059) H15(0.047) H2a(0.054)
 H2b(0.054) H19a(0.07) H19b(0.07) H19c(0.07) H6(0.051) H11a(0.098) H11b(0.098)
 H11c(0.098) H10a(0.068) H10b(0.068) H10c(0.068) H20a(0.075) H20b(0.075)
 H20c(0.075) H27(0.055) H22(0.034) H28(0.047) H25(0.038) H32a(0.077)
 H32b(0.077) H32c(0.077) H31a(0.063) H31b(0.063) H31c(0.063) H30a(0.047)
 H30b(0.047)
 Fixed X: H3a(-0.1957) H3b(-0.2756) H12a(-0.101) H12b(-0.0413) H12c(-0.097)
 H8(0.1597) H17(-0.3355) H21a(-0.092) H21b(-0.1524) H21c(-0.1601) H15(-0.5443)
 H2a(-0.128) H2b(-0.055) H19a(-0.4271) H19b(-0.4838) H19c(-0.3504) H6(0.3319)
 H11a(0.4024) H11b(0.3601) H11c(0.4312) H10a(0.1169) H10b(0.2447) H10c(0.1391)
 H20a(-0.6044) H20b(-0.5698) H20c(-0.5059) H27(0.4085) H22(0.0271) H28(0.213)
 H25(0.3668) H32a(0.5474) H32b(0.6585) H32c(0.5572) H31a(0.2292) H31b(0.1582)
 H31c(0.2686) H30a(0.0613) H30b(0.1017)
 Fixed Y: H3a(0.1305) H3b(0.0934) H12a(0.0336) H12b(-0.0093) H12c(0.004) H8(-
 0.0125) H17(0.2454) H21a(0.1941) H21b(0.2369) H21c(0.205) H15(0.1523)
 H2a(0.0523) H2b(0.0868) H19a(0.082) H19b(0.0856) H19c(0.0762) H6(0.0728) H11a(-
 0.0073) H11b(-0.0187) H11c(0.0216) H10a(0.1217) H10b(0.1287) H10c(0.1449)
 H20a(0.2166) H20b(0.2488) H20c(0.2486) H27(0.0638) H22(0.0752) H28(0.0571)
 H25(0.1775) H32a(0.1698) H32b(0.1575) H32c(0.1818) H31a(0.2882) H31b(0.3068)
 H31c(0.2799) H30a(0.2499) H30b(0.2414)
 Fixed Z: H3a(-0.188) H3b(-0.1548) H12a(0.3014) H12b(0.3353) H12c(0.1454)
 H8(0.359) H17(0.1408) H21a(0.1164) H21b(0.0809) H21c(-0.0705) H15(0.1699) H2a(-
 0.1013) H2b(-0.1727) H19a(-0.0033) H19b(0.1615) H19c(0.1826) H6(0.1559)
 H11a(0.2298) H11b(0.4015) H11c(0.3921) H10a(-0.0826) H10b(0.0189) H10c(0.0958)
 H20a(0.237) H20b(0.1077) H20c(0.3029) H27(0.6892) H22(0.5224) H28(0.6581)
 H25(0.5124) H32a(0.5041) H32b(0.641) H32c(0.7) H31a(0.4569) H31b(0.2842)
 H31c(0.2799) H30a(0.3623) H30b(0.1852)
;