Synthesis and structures of doubly-bridged dicyclopentadienyl dinuclear rhenium complexes, and their photochemical reactions with aromatic halides in benzene.
Zhu, Bolin; Huang, Xinwei; Hao, Xiaoting; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16726–16736; doi:10.1039/c4dt02370f

data_7032511
_publ_section_title
;
 Synthesis and structures of doubly-bridged dicyclopentadienyl dinuclear
 rhenium complexes, and their photochemical reactions with aromatic
 halides in benzene.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16726
_journal_page_last               16736
_journal_paper_doi               10.1039/c4dt02370f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C76 H72 Br2.8 Cl5.2 O20 Re8 Si8'
_chemical_formula_weight         3427.74
_chemical_name_systematic        11
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 113.388(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.548(3)
_cell_length_b                   14.211(3)
_cell_length_c                   13.564(3)
_cell_measurement_reflns_used    4786
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.17
_cell_volume                     2396.9(9)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
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_diffrn_reflns_theta_min         1.64
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_exptl_absorpt_correction_T_max  0.3636
_exptl_absorpt_correction_T_min  0.1406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             1586
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_exptl_crystal_size_min          0.11
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_refine_ls_number_reflns         4235
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+3.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                3535
_reflns_number_total             4235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02370f1.cif
_cod_data_source_block           n131216b
_cod_depositor_comments
;Adding full bibliography for 7032504--7032512.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C76 H72 Br2.80 Cl5.20 O20 Re8 Si8'
_cod_database_code               7032511