Luminescent Hepta- and Tetradecanuclear Complexes of 5,5‘-Diethynyl-2,2‘-bipyridine Capped with Triangular Trinuclear Cu3/Ag3Cluster Units
Wei, Qiao-Hua; Yin, Gang-Qiang; Zhang, Li-Yi; Chen, Zhong-Ning; Inorganic Chemistry 45 (2006) 10371–10377; doi:10.1021/ic061448p

data_4333115
_publ_section_title
;
 Luminescent Hepta- and Tetradecanuclear Complexes of
 5,5&#x2018;-Diethynyl-2,2&#x2018;-bipyridine Capped with Triangular
 Trinuclear Cu3/Ag3Cluster Units
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10371
_journal_page_last               10377
_journal_paper_doi               10.1021/ic061448p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C172 H152 Ag6 Cl3 F24 N4 O6 P12 Re Sb4'
_chemical_formula_weight         4625.39
_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                86.46(11)
_cell_angle_beta                 83.96(10)
_cell_angle_gamma                82.76(7)
_cell_formula_units_Z            1
_cell_length_a                   14.74(2)
_cell_length_b                   16.47(3)
_cell_length_c                   19.92(4)
_cell_measurement_reflns_used    268
_cell_measurement_temperature    130.15
_cell_volume                     4765(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      130.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'RIGAKU MERCURY CCD'
_diffrn_measurement_method       '\w 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36632
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.513
_refine_diff_density_min         -3.452
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         21429
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0974P)^2^+19.9962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                18373
_reflns_number_total             21429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061448psup1.cif
_cod_data_source_block           compound_3
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4767(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333115