Stable ruthenium olefin metathesis catalysts bearing symmetrical NHC ligands with primary and secondary N-alkyl groups.
Ambrosio, Chiara; Paradiso, Veronica; Costabile, Chiara; Bertolasi, Valerio; Caruso, Tonino; Grisi, Fabia; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6615–6627; doi:10.1039/c8dt00619a

data_7046119
_publ_section_title
;
 Stable ruthenium olefin metathesis catalysts bearing symmetrical NHC
 ligands with primary and secondary N-alkyl groups.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6615
_journal_page_last               6627
_journal_paper_doi               10.1039/c8dt00619a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C37 H46 Cl2 N2 O Ru'
_chemical_formula_sum            'C37 H46 Cl2 N2 O Ru'
_chemical_formula_weight         706.73
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-07-24 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6590(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.64670(10)
_cell_length_b                   22.5668(5)
_cell_length_c                   15.5514(4)
_cell_measurement_reflns_used    34036
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.32
_cell_volume                     3728.79(13)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-2014/6 (Sheldrick, 2014), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34036
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.592
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_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7684
_reflns_number_total             10835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00619a2.cif
_cod_data_source_block           dc-syn
_cod_depositor_comments          'Adding full bibliography for 7046119.cif.'
_cod_database_code               7046119
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              10605
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