Remote Chirality Transfer within a Coordination Sphere by the Use of a Ligand Possessing a Concave Cavity
Matsuo, Yutaka; Mitani, Yuichi; Zhong, Yu-Wu; Nakamura, Eiichi; Organometallics 25 (2006) 2826–2832; doi:10.1021/om060234c

data_4082249
_publ_section_title
;
 Remote Chirality Transfer within a Coordination Sphere by the Use of a
 Ligand Possessing a Concave Cavity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2826
_journal_page_last               2832
_journal_paper_doi               10.1021/om060234c
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C92 H41 Cl1 P2 Ru1'
_chemical_formula_sum            'C92 H41 Cl P2 Ru'
_chemical_formula_weight         1344.71
_chemical_name_systematic        RuC60Me5Clprophos
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-07-23T14:39:04-00:00
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.533(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.615(5)
_cell_length_b                   29.500(5)
_cell_length_c                   19.502(5)
_cell_measurement_reflns_used    39175
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.05
_cell_measurement_wavelength     0.71073
_cell_volume                     6078(3)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       Xpress(MacScience)
_computing_data_reduction        'Denzo and Scalepack(HKL)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9781
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       0.0184(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1705
_refine_ls_number_reflns         9781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1938P)^2^+1.8336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                8719
_reflns_number_total             9781
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4075342
_cod_data_source_file            om060234csup1.cif
_cod_data_source_block           Ruprophos
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4082249