Heterododecanuclear Pt(6)Ln(6) (Ln = Nd, Yb) arrays of 4-ethynyl-2,2'-bipyridine with sensitized near-IR lanthanide luminescence by Pt ‒> Ln energy transfer.
Xu, Hai-Bing; Zhang, Li-Yi; Xie, Zai-Lai; Ma, En; Chen, Zhong-Ning; Chemical communications (Cambridge, England)  (2007) 2744–2746; doi:10.1039/b703135a

data_7102006
_publ_section_title
;
 Heterododecanuclear Pt(6)Ln(6) (Ln = Nd, Yb) arrays of
 4-ethynyl-2,2'-bipyridine with sensitized near-IR lanthanide
 luminescence by Pt --&gt; Ln energy transfer.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2744
_journal_page_last               2746
_journal_paper_doi               10.1039/b703135a
_journal_year                    2007
_chemical_formula_sum            'C305 H206 Cl18 F108 N24 O43 P4 Pt6 Yb6'
_chemical_formula_weight         9917.70
_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                72.372(3)
_cell_angle_beta                 87.759(4)
_cell_angle_gamma                77.873(4)
_cell_formula_units_Z            1
_cell_length_a                   19.5811(3)
_cell_length_b                   21.8700(1)
_cell_length_c                   22.8393(4)
_cell_measurement_temperature    293(2)
_cell_volume                     9110.2(2)
_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      133.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57768
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4774
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.463
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2253
_refine_ls_number_reflns         31444
_refine_ls_number_restraints     832
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+56.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                25786
_reflns_number_total             31444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703135a.txt
_cod_data_source_block           compound_7
_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 '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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102006