Theory-assisted development of a robust and Z-selective olefin metathesis catalyst.
Occhipinti, Giovanni; Koudriavtsev, Vitali; Törnroos, Karl W; Jensen, Vidar R.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11106–11117; doi:10.1039/c4dt00409d

data_7031594
_publ_section_title
;
 Theory-assisted development of a robust and Z-selective olefin metathesis
 catalyst.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11106
_journal_page_last               11117
_journal_paper_doi               10.1039/c4dt00409d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C56 H55 N3 O2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C57 H57 Cl2 N3 O2 Ru S'
_chemical_formula_weight         1020.08
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.4840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4372(12)
_cell_length_b                   11.7065(11)
_cell_length_c                   34.327(3)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.38
_cell_volume                     4975.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            81198
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.597
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.228
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         15194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+9.7575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13529
_reflns_number_total             15194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00409d2.cif
_cod_data_source_block           Compound5a
_cod_database_code               7031594
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.893
_shelxl_version_number           2013-4
_shelx_res_checksum              86964