Structural, electronic and magnetic properties of metal‒metal bonded dinuclear rhenium complexes bridged by organocyanide acceptor ligands
Stuart L. Bartley; Bazile, Jr., Mervin J.; Rodolphe Clérac; Hanhua Zhao; Xiang Ouyang; Kim R. Dunbar; Dalton Trans.  (2003) 2937–2944; doi:10.1039/b304509a

data_7013111
_publ_section_title
;
 Structural, electronic and magnetic properties of metal--metal bonded
 dinuclear rhenium complexes bridged by organocyanide acceptor ligands
;
_journal_issue                   14
_journal_name_full               'Dalton Trans.'
_journal_page_first              2937
_journal_page_last               2944
_journal_paper_doi               10.1039/b304509a
_journal_year                    2003
_chemical_formula_sum            'C152 H172 Cl8 N4 O10 P8 Re4'
_chemical_formula_weight         3491.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.8220(10)
_cell_angle_beta                 81.9380(10)
_cell_angle_gamma                75.7760(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1888(3)
_cell_length_b                   14.2908(3)
_cell_length_c                   23.3215(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3752.06(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23479
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.565
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         12635
_refine_ls_number_restraints     688
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                9396
_reflns_number_total             12635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304509a.txt
_cod_data_source_block           sxo57m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Multiscan' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013111