Olefin metathesis catalyst: stabilization effect of backbone substitutions of N-heterocyclic carbene.
Chung, Cheol K.; Grubbs, Robert H.; Organic letters 10 (2008) 2693–2696; doi:10.1021/ol800824h

data_1504708
_publ_section_title
;
 Olefin metathesis catalyst: stabilization effect of backbone
 substitutions of N-heterocyclic carbene.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2693
_journal_page_last               2696
_journal_paper_doi               10.1021/ol800824h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C29 H34 Cl2 N2 O Ru, C6 H6'
_chemical_formula_sum            'C35 H40 Cl2 N2 O Ru'
_chemical_formula_weight         676.66
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.5830(10)
_cell_angle_beta                 81.9420(10)
_cell_angle_gamma                88.4040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3243(4)
_cell_length_b                   12.2628(5)
_cell_length_c                   12.8923(5)
_cell_measurement_reflns_used    12191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.12
_cell_measurement_theta_min      2.39
_cell_volume                     1584.13(11)
_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 XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40231
_diffrn_reflns_theta_full        25.7
_diffrn_reflns_theta_max         36.06
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown/green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_number_parameters     376
_refine_ls_number_reflns         13346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0445
_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^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                8957
_reflns_number_total             13346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800824h-file003.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504708