Latent Olefin Metathesis Catalysts Featuring Chelating Alkylidenes
Hejl, Andrew; Day, Michael W.; Grubbs, Robert H.; Organometallics 25 (2006) 6149–; doi:10.1021/om060620u

data_4074414
_publ_section_title
;
 Latent Olefin Metathesis Catalysts Featuring Chelating Alkylidenes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6149
_journal_paper_doi               10.1021/om060620u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C30 H43 Cl2 N3 Ru S, 1/2(C4 H8 O)'
_chemical_formula_sum            'C32 H47 Cl2 N3 O0.5 Ru S'
_chemical_formula_weight         685.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.1365(3)
_cell_length_b                   17.4341(4)
_cell_length_c                   34.7895(9)
_cell_measurement_reflns_used    42363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.63
_cell_measurement_theta_min      2.22
_cell_volume                     6740.4(3)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XS v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 5 \f settings'
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            129948
_diffrn_reflns_theta_full        38.31
_diffrn_reflns_theta_max         38.31
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.8201
_exptl_absorpt_correction_T_min  0.8094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Geenblue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.556
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     1573
_refine_ls_number_reflns         58933
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0580
_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^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                41916
_reflns_number_total             58933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060620usi20060711_014057.cif
_cod_data_source_block           17c
_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.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pc
_cod_original_formula_sum        'C32 H47 Cl2 N3 O0.50 Ru S'
_cod_database_code               4074414