Separation and Photophysical Properties of the ΔΔ, ΛΛ, ΔΛ, and ΛΔ Stereoisomers of a Dinuclear Ruthenium(II) Complex
Wesley R. Browne; Christine M. O'Connor; Claudio Villani; Johannes G. Vos; Inorganic Chemistry 40 (2001) 5461–5464; doi:10.1021/ic010473m

data_4320356
_publ_section_title
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 Separation and Photophysical Properties of the \D\D, \L\L, \D\L, and \L\D
 Stereoisomers of a Dinuclear Ruthenium(II) Complex
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5461
_journal_page_last               5464
_journal_paper_doi               10.1021/ic010473m
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'See text'
_chemical_formula_sum            'C68 H78 F24 N2 Pt2 S6'
_chemical_formula_weight         1961.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1998-11-10
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.012(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6707(8)
_cell_length_b                   19.276(2)
_cell_length_c                   15.6448(15)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.75
_cell_volume                     3897.8(6)
_computing_cell_refinement       'XSCANS 2.10b (Fait, 1991)'
_computing_data_collection       'XSCANS 2.10b (Fait, 1991)'
_computing_data_reduction        'XSCANS 2.10b (Fait, 1991)'
_computing_molecular_graphics    'SHELXTL 5.03 (Sheldrick, 1995)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL 5.03 (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_voltage           50
_diffrn_standards_decay_%        3.97
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_T_max  0.66114
_exptl_absorpt_correction_T_min  0.46399
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCANS (Fait, 1991)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       regular_prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.717
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00058(11)
_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   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6814
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.750
_refine_ls_shift/su_mean         0.071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+12.6814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                4756
_reflns_number_total             6814
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic010473m_3.cif
_cod_data_source_block           gr26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        3897.9(6)
_cod_database_code               4320356