Synthesis, Structure, and Activity of Enhanced Initiators for Olefin Metathesis
Jennifer A. Love; Melanie S. Sanford; Michael W. Day; Robert H. Grubbs; Journal of the American Chemical Society 125 (2003) 10103–10109; doi:10.1021/ja027472t

data_4114062
_publ_section_title
;
 Synthesis, Structure, and Activity of Enhanced Initiators for Olefin
 Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10103
_journal_page_last               10109
_journal_paper_doi               10.1021/ja027472t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C53 H54 Cl2 N2 P Ru'
_chemical_formula_weight         921.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.6408(7)
_cell_length_b                   23.6408(7)
_cell_length_c                   45.2398(19)
_cell_measurement_reflns_used    34954
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.18
_cell_volume                     21896.5(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v6.2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            110902
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale Brown'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Plates
_exptl_crystal_F_000             8622
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.084
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.793
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11939
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      8.199
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.001
_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          0.1361
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                8768
_reflns_number_total             11939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027472tsi20030515_033334_3.cif
_cod_data_source_block           jal42
_cod_depositor_comments
;
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      'R -3'
_cod_database_code               4114062