Oxoselenido Clusters of the Lanthanides: Rational Introduction of Oxo Ligands and Near-IR Emission from Nd(III)
Santanu Banerjee; Louise Huebner; Michael D. Romanelli; G. Ajith Kumar; Richard E. Riman; Thomas J. Emge; John G. Brennan; Journal of the American Chemical Society 127 (2005) 15900–15906; doi:10.1021/ja054261q

data_4112052
_publ_section_title
;
 Oxoselenido Clusters of the Lanthanides: Rational Introduction of Oxo
 Ligands and Near-IR Emission from Nd(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15900
_journal_page_last               15906
_journal_paper_doi               10.1021/ja054261q
_journal_volume                  127
_journal_year                    2005
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_chemical_name_systematic
; 
 ? 
;
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.181(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.883(6)
_cell_length_b                   21.011(7)
_cell_length_c                   22.611(8)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.33
_cell_volume                     8305(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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'
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.9999
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+14.5695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                12387
_reflns_number_total             17154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054261qsi20050628_122635.cif
_cod_data_source_block           smsepho_lu_cap
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+14.5695P] 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^)+(0.0437P)^2^+14.5695P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8304(5)
_cod_original_formula_sum        'C140.90 H169.81 O13.22 Se18 Sm8'
_cod_database_code               4112052