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_1504709
_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         'C30 H36 Cl2 N2 O Ru'
_chemical_formula_sum            'C30 H36 Cl2 N2 O Ru'
_chemical_formula_weight         612.58
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5479(3)
_cell_length_b                   15.7574(5)
_cell_length_c                   18.9019(6)
_cell_measurement_reflns_used    95235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.95
_cell_measurement_theta_min      2.51
_cell_volume                     2821.82(15)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 18 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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            170605
_diffrn_reflns_theta_full        33.1
_diffrn_reflns_theta_max         53.24
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.690
_refine_ls_number_parameters     332
_refine_ls_number_reflns         29561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.690
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.009
_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          0.0510
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                21856
_reflns_number_total             29561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800824h-file003.cif
_cod_data_source_block           19
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1504709