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_4112051
_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
_chemical_formula_sum            'C152 H192 Nd8 O16 Se18'
_chemical_formula_weight         4850.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.299(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1260(11)
_cell_length_b                   16.9406(11)
_cell_length_c                   28.7584(18)
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.38
_cell_volume                     8341.4(9)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73627
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.425
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       lathe
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         17064
_refine_ls_number_restraints     1228
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                11677
_reflns_number_total             17064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054261qsi20050628_122617.cif
_cod_data_source_block           nd8oxo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] 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^)+(0.0500P)^2^+0.0000P] 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               4112051