Catalytic Activity of Bis-phosphine Ruthenium(II)−Arene Compounds: Structure−Activity Correlations
Chaplin, Adrian B.; Dyson, Paul J.; Organometallics 26 (2007) 2447–; doi:10.1021/om070050d

data_4073069
_publ_section_title
;
 Catalytic Activity of Bis-phosphine Ruthenium(II)&#x2212;Arene
 Compounds:&#x00A0; Structure&#x2212;Activity Correlations
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_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2447
_journal_paper_doi               10.1021/om070050d
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C28 H28 Cl O P Ru, 0.5(C H Cl3)'
_chemical_formula_sum            'C28.5 H28.5 Cl2.5 O P Ru'
_chemical_formula_weight         607.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.876(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4380(12)
_cell_length_b                   22.1460(15)
_cell_length_c                   14.6340(10)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      21.385
_cell_measurement_theta_min      2.186
_cell_volume                     5486.5(7)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.2239
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32203
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.754
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9584
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                4153
_reflns_number_total             9584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070050dsi20070118_030738.cif
_cod_data_source_block           C-POCl_5
_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 

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C57 H57 Cl5 O2 P2 Ru2'
_cod_original_formula_weight         1215.36
_cod_original_formula_moiety         '2(C28 H28 Cl O P Ru), C H Cl3'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5486.5(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073069