18-Electron Ruthenium Phosphine Sulfonate Catalysts for Olefin Metathesis
Bashir, Oumar; Piche, Laurence; Claverie, Jerome P.; Organometallics 33 (2014) 3695–; doi:10.1021/om500212x

data_4083929
_publ_section_title
;
 18-Electron Ruthenium Phosphine Sulfonate Catalysts for Olefin Metathesis
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3695
_journal_paper_doi               10.1021/om500212x
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C53 H44 Cl O3.5 P2 Ru S'
_chemical_formula_weight         967.40
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.766(3)
_cell_length_b                   18.131(3)
_cell_length_c                   22.381(4)
_cell_measurement_reflns_used    2934
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      2.18
_cell_volume                     8832(2)
_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      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       plate
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0461P)^2^+8.0504P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5332
_reflns_number_total             10130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500212x_si_002.cif
_cod_data_source_block           clav03a
_cod_depositor_comments
'Adding full bibliography for 4083927--4083930.cif.'
_cod_original_formula_sum        'C53 H44 Cl O3.50 P2 Ru S'
_cod_database_code               4083929
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2013-2
_shelx_res_checksum              86891
_shelx_hkl_checksum              88648