Non-innocent Character of Oxyanions in Ruthenium Metathesis Catalysts
Jović, Marija; Torker, Sebastian; Chen, Peter; Organometallics 30 (2011) 3971–; doi:10.1021/om200124z

data_4064463
_publ_section_title
;
 Non-innocent Character of Oxyanions in Ruthenium Metathesis Catalysts
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3971
_journal_paper_doi               10.1021/om200124z
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C31 H36 F3 O4 P Ru '
_chemical_formula_sum            'C31 H36 F3 O4 P Ru'
_chemical_formula_weight         661.663
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0558(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0741(2)
_cell_length_b                   19.8093(4)
_cell_length_c                   15.2985(3)
_cell_measurement_reflns_used    59384
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2974.06(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.04624
_diffrn_orient_matrix_UB_12      -0.05507
_diffrn_orient_matrix_UB_13      -0.07220
_diffrn_orient_matrix_UB_21      0.03392
_diffrn_orient_matrix_UB_22      -0.03684
_diffrn_orient_matrix_UB_23      0.00638
_diffrn_orient_matrix_UB_31      -0.04514
_diffrn_orient_matrix_UB_32      -0.03556
_diffrn_orient_matrix_UB_33      0.03464
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30313
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360.0
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                5620
_reflns_number_total             6777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200124z_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n        '
_cod_original_formula_sum        'C31 H36 F3 O4 P Ru '
_cod_database_code               4064463