Six-Coordinate Alkynyldiphenylphosphine Ruthenium(II) Complexes: Synthesis, Structure, and Catalytic Activity as ROMP Initiators
Bernechea, María; Lugan, Noël; Gil, Belén; Lalinde, Elena; Lavigne, Guy; Organometallics 25 (2006) 684–; doi:10.1021/om050935u

data_4074836
_publ_section_title
;
 Six-Coordinate Alkynyldiphenylphosphine Ruthenium(II) Complexes:&#x00A0;
 Synthesis, Structure, and Catalytic Activity as ROMP Initiators
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_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              684
_journal_paper_doi               10.1021/om050935u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C80 H60 Cl2 O4 P4 Ru'
_chemical_formula_weight         1381.13
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.4930(8)
_cell_length_b                   25.4930(8)
_cell_length_c                   12.0850(3)
_cell_measurement_reflns_used    13878
_cell_measurement_temperature    293(2)
_cell_volume                     7854.0(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0347714
_diffrn_orient_matrix_UB_12      -0.0045139
_diffrn_orient_matrix_UB_13      0.0370984
_diffrn_orient_matrix_UB_21      -0.017736
_diffrn_orient_matrix_UB_22      0.000314
_diffrn_orient_matrix_UB_23      -0.0738029
_diffrn_orient_matrix_UB_31      0.0038852
_diffrn_orient_matrix_UB_32      -0.0389646
_diffrn_orient_matrix_UB_33      -0.0048924
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21045
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+8.3674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                3081
_reflns_number_total             4666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050935usi20051129_063723.cif
_cod_data_source_block           complex1.4H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      'I 4 1/a'
_cod_database_code               4074836