Lanthanide Clusters with Chalcogen Encapsulated Ln: NIR Emission from Nanoscale NdSex
Brian F. Moore; G. Ajith Kumar; Mei-Chee Tan; Jesse Kohl; Richard E. Riman; Mikhail G. Brik; Thomas J. Emge; John G. Brennan; Journal of the American Chemical Society 133 (2011) 373–378; doi:10.1021/ja1069322

data_4105515
_publ_section_title
;
 Lanthanide Clusters with Chalcogen Encapsulated Ln: NIR Emission from
 Nanoscale NdSex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              373
_journal_page_last               378
_journal_paper_doi               10.1021/ja1069322
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C176 H160 N16 Na Nd17 Se34, 11(C5 H5 N)'
_chemical_formula_sum            'C231 H215 N27 Na Nd17 Se34'
_chemical_formula_weight         8529.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.129(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4939(13)
_cell_length_b                   41.963(2)
_cell_length_c                   30.9247(17)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.29
_cell_volume                     27741(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            127590
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    7.629
_exptl_absorpt_correction_T_max  0.6173
_exptl_absorpt_correction_T_min  0.2008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       lathe
_exptl_crystal_F_000             15908
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1944
_refine_ls_number_reflns         28496
_refine_ls_number_restraints     6726
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+250.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                20150
_reflns_number_total             28496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1069322_si_002.cif
_cod_data_source_block           nd17_lt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+250.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+250.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4105515