Highly Active Chiral Ruthenium Catalysts for Asymmetric Ring-Closing Olefin Metathesis
Timothy W. Funk; Jacob M. Berlin; Robert H. Grubbs; Journal of the American Chemical Society 128 (2006) 1840–1846; doi:10.1021/ja055994d

data_4110399
_publ_section_title
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 Highly Active Chiral Ruthenium Catalysts for Asymmetric Ring-Closing
 Olefin Metathesis
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1840
_journal_page_last               1846
_journal_paper_doi               10.1021/ja055994d
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C47 H58 Cl N2 Rh'
_chemical_formula_sum            'C47 H58 Cl N2 Rh'
_chemical_formula_weight         789.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7952(4)
_cell_length_b                   17.7441(5)
_cell_length_c                   18.5205(6)
_cell_measurement_reflns_used    24984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.20
_cell_volume                     4204.9(2)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method
'\w scans at 3 \f settings for 2q=-28; 2 for 2q=-50'
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77047
_diffrn_reflns_theta_full        38.23
_diffrn_reflns_theta_max         38.23
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     692
_refine_ls_number_reflns         21404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0383
_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          0.0541
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                13155
_reflns_number_total             21404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055994dsi20050830_104735.cif
_cod_data_source_block           dra06
_cod_depositor_comments
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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 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4110399