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_4105516
_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 Ce17 N16 Na Se34, 11(C5 H5 N)'
_chemical_formula_sum            'C231 H215 Ce17 N27 Na Se34'
_chemical_formula_weight         8458.97
_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                 108.099(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5455(11)
_cell_length_b                   42.056(2)
_cell_length_c                   31.0886(16)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.28
_cell_volume                     28019(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            136098
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.165
_exptl_absorpt_correction_T_max  0.6339
_exptl_absorpt_correction_T_min  0.2148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       lathe
_exptl_crystal_F_000             15772
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.485
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1949
_refine_ls_number_reflns         30853
_refine_ls_number_restraints     6746
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                19409
_reflns_number_total             30853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1069322_si_003.cif
_cod_data_source_block           bm112_ce17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+9.0000P] 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^)+(0.0930P)^2^+9.0000P] 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               4105516