Synthesis of enantiopure planar-chiral cyclopentadienyl-ruthenium binuclear complexes bridged by aromatic systems
Mari Yamamoto; Kiyotaka Onitsuka; Mitsunari Uno; Shigetoshi Takahashi; J. Chem. Soc., Dalton Trans.  (2002) 1473–1478; doi:10.1039/b107051g

data_7011045
_publ_section_title
;
 Synthesis of enantiopure planar-chiral cyclopentadienyl-ruthenium
 binuclear complexes bridged by aromatic systems
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1473
_journal_page_last               1478
_journal_paper_doi               10.1039/b107051g
_journal_year                    2002
_chemical_formula_moiety         'C29 H28 F6 N O P Ru '
_chemical_formula_sum            'C29 H28 F6 N O P Ru'
_chemical_formula_weight         652.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu May 17 03:51:21 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                111.74(2)
_cell_angle_beta                 103.61(2)
_cell_angle_gamma                72.34(2)
_cell_formula_units_Z            2
_cell_length_a                   12.050(2)
_cell_length_b                   12.101(3)
_cell_length_c                   10.445(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1335.0(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      198.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02093
_diffrn_orient_matrix_UB_12      -0.07552
_diffrn_orient_matrix_UB_13      0.02735
_diffrn_orient_matrix_UB_21      0.02401
_diffrn_orient_matrix_UB_22      0.04850
_diffrn_orient_matrix_UB_23      0.09836
_diffrn_orient_matrix_UB_31      -0.08197
_diffrn_orient_matrix_UB_32      0.01846
_diffrn_orient_matrix_UB_33      0.02027
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6419
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             660.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0230
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00331|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5250
_reflns_number_total             6129
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            b107051g.txt
_cod_data_source_block           for_1c(Cp3)
_cod_depositor_comments
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The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        1335.0(6)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C29 H28 F6 N O P Ru '
_cod_database_code               7011045