Disentangling Ligand Effects on Metathesis Catalyst Activity: Experimental and Computational Studies of Ruthenium-Aminophosphine Complexes.
Chu, Crystal K.; Lin, Tzu-Pin; Shao, Huiling; Liberman-Martin, Allegra L; Liu, Peng; Grubbs, Robert H.; Journal of the American Chemical Society 140 (2018) 5634–5643; doi:10.1021/jacs.8b02324

data_4132190
_publ_section_title
;
 Disentangling Ligand Effects on Metathesis Catalyst Activity:
 Experimental and Computational Studies of Ruthenium-Aminophosphine
 Complexes.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5634
_journal_page_last               5643
_journal_paper_doi               10.1021/jacs.8b02324
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C43 H62 Cl2 N5 P Ru'
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_chemical_name_common            Ppip3
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_cell_angle_gamma                90
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_cell_length_b                   14.502(4)
_cell_length_c                   22.983(7)
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_cell_measurement_theta_max      62.321
_cell_measurement_theta_min      5.207
_cell_volume                     4175(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.927
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
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_exptl_absorpt_coefficient_mu    0.578
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_exptl_absorpt_correction_T_min  0.9389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
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_refine_diff_density_min         -1.499
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_refine_ls_extinction_method     none
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_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^)+(0.0221P)^2^+14.9309P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
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_reflns_number_gt                10188
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02324_si_004.cif
_cod_data_source_block           mm
_cod_original_cell_volume        4176(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132190
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.983
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_shelx_res_checksum              56740