Stereoselective ligand-exchange reaction of planar-chiral cyclopentadienyl-ruthenium complexes: thermodynamic control of configuration at a stereogenic metal center.
Matsushima, Yuji; Onitsuka, Kiyotaka; Takahashi, Shigetoshi; Dalton transactions (Cambridge, England : 2003)  (2004) 547–553; doi:10.1039/b314859a

data_7013805
_publ_section_title
;
 Stereoselective ligand-exchange reaction of planar-chiral
 cyclopentadienyl-ruthenium complexes: thermodynamic control of
 configuration at a stereogenic metal center.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              547
_journal_page_last               553
_journal_paper_doi               10.1039/b314859a
_journal_year                    2004
_chemical_formula_moiety         'C30 H33 I O2 P2 Ru '
_chemical_formula_sum            'C30 H33 I O2 P2 Ru'
_chemical_formula_weight         715.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sat Dec 14 03:48:08 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.179(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.253(1)
_cell_length_b                   13.816(2)
_cell_length_c                   17.320(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      18.6
_cell_volume                     2894.5(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      198.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04225
_diffrn_orient_matrix_UB_12      0.05905
_diffrn_orient_matrix_UB_13      -0.01086
_diffrn_orient_matrix_UB_21      -0.01493
_diffrn_orient_matrix_UB_22      -0.01490
_diffrn_orient_matrix_UB_23      -0.05721
_diffrn_orient_matrix_UB_31      -0.06948
_diffrn_orient_matrix_UB_32      0.03911
_diffrn_orient_matrix_UB_33      -0.00541
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.130
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6938
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        -9.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1424.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0400
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                4287
_reflns_number_total             6636
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b314859a.txt
_cod_data_source_block           (C5H2MePhCO2CH2CH2PPh2)Ru(PMe3)I_complex_2b-I
_cod_depositor_comments
;
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2894.4(7)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C30 H33 I O2 P2 Ru '
_cod_database_code               7013805