Binuclear Ruthenium Macrocycles Formed via the Weak-Link Approach
Meisa S. Khoshbin; Maxim V. Ovchinnikov; Chad A. Mirkin; Lev N. Zakharov; Arnold L. Rheingold; Inorganic Chemistry 44 (2005) 496–501; doi:10.1021/ic048975y

data_4308480
_publ_section_title
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Binuclear Ruthenium Macrocycles Formed via the Weak-Link Approach
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              496
_journal_page_last               501
_journal_paper_doi               10.1021/ic048975y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C88 H112 Cl12 O8 P4 Ru2'
_chemical_formula_weight         2049.20
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
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_cell_length_b                   42.5605(18)
_cell_length_c                   9.7061(8)
_cell_measurement_reflns_used    6868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.54
_cell_volume                     17581.6(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0584
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            53897
_diffrn_reflns_theta_full        28.25
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_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.837
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_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8448
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_all          0.0766
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
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_reflns_number_gt                15161
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048975ysi20040728_014812.cif
_cod_data_source_block           mir63
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308480