Variation of the Sterical Properties of the N-Heterocyclic Carbene Coligand in Thermally Triggerable Ruthenium-Based Olefin Metathesis Precatalysts/Initiators
Pump, Eva; Leitgeb, Anita; Kozłowska, Anna; Torvisco, Ana; Falivene, Laura; Cavallo, Luigi; Grela, Karol; Slugovc, Christian; Organometallics 34 (2015) 5383–; doi:10.1021/acs.organomet.5b00715

data_4087909
_publ_section_title
;
 Variation of the Sterical Properties of the N-Heterocyclic Carbene
 Coligand in Thermally Triggerable Ruthenium-Based Olefin Metathesis
 Precatalysts/Initiators
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5383
_journal_paper_doi               10.1021/acs.organomet.5b00715
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C41 H47 Cl2 N3 Ru, C1 H2 Cl2'
_chemical_formula_sum            'C42 H49 Cl4 N3 Ru'
_chemical_formula_weight         838.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-11-04 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 93.682(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5939(19)
_cell_length_b                   28.939(6)
_cell_length_c                   12.949(3)
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.38
_cell_volume                     3961.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63785
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8083
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+3.0156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6749
_reflns_number_total             8083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00715_si_002.cif
_cod_data_source_block           trans2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087909
_publcif_datablock.id            {ad2387a4-fc48-4d60-a1cf-1a988e666ee7}
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2013-3
_shelx_res_checksum              49965
_shelx_hkl_checksum              50980