Thermally Switchable Olefin Metathesis Initiators Bearing Chelating Carbenes: Influence of the Chelate's Ring Size
Slugovc, Christian; Burtscher, Daniel; Stelzer, Franz; Mereiter, Kurt; Organometallics 24 (2005) 2255–2258; doi:10.1021/om050141f

data_1100867
_publ_section_title
;
 Thermally Switchable Olefin Metathesis Initiators Bearing Chelating
 Carbenes:&#x2009; Influence of the Chelate's Ring Size
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2255
_journal_page_last               2258
_journal_paper_doi               10.1021/om050141f
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C35 H37 Cl2 N3 Ru'
_chemical_formula_sum            'C35 H37 Cl2 N3 Ru'
_chemical_formula_weight         671.65
_chemical_name_common            RuCl2(H2IMes)(=CH-Ph-CH=N-Ph)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.486(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.8057(19)
_cell_length_b                   10.9768(6)
_cell_length_c                   15.7674(8)
_cell_measurement_reflns_used    5927
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.16
_cell_volume                     6531.1(6)
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47727
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS, V2.10'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         9398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0591P)^2^+7.7415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                6673
_reflns_number_total             9398
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1100867