Conformation Changes and Luminescent Properties of Au-Ln (Ln = Nd, Eu, Er, Yb) Arrays with 5-Ethynyl-2,2'-Bipyridine
Hai-Bing Xu; Li-Yi Zhang; Jun Ni; Hsiu-Yi Chao; Zhong-Ning Chen; Inorganic Chemistry 47 (2008) 10744–10752; doi:10.1021/ic800733x

data_4305778
_publ_section_title
;
Conformation Changes and Luminescent Properties of Au-Ln (Ln = Nd, Eu, Er,
Yb) Arrays with 5-Ethynyl-2,2'-Bipyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10744
_journal_page_last               10752
_journal_paper_doi               10.1021/ic800733x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C164 H98 Au4 Er4 F72 N8 O25 P4'
_chemical_formula_weight         5529.29
_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                65.407(11)
_cell_angle_beta                 87.920(18)
_cell_angle_gamma                78.729(15)
_cell_formula_units_Z            2
_cell_length_a                   20.572(7)
_cell_length_b                   22.652(7)
_cell_length_c                   26.149(9)
_cell_measurement_reflns_used    8533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.499
_cell_volume                     10852(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5578
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5268
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2426
_refine_ls_number_reflns         37854
_refine_ls_number_restraints     1142
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.0271
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+46.3892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                24769
_reflns_number_total             37854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800733x_si_001_4.cif
_cod_data_source_block           compound_9
_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_database_code               4305778