Oxoclusters of the Lanthanides Begin to Resemble Solid-State Materials at Very Small Cluster Sizes: Structure and NIR Emission from Nd(III)
Santanu Banerjee; G. Ajith Kumar; Richard E. Riman; Thomas J. Emge; John G. Brennan; Journal of the American Chemical Society 129 (2007) 5926–5931; doi:10.1021/ja069000a

data_4109377
_publ_section_title
;
 Oxoclusters of the Lanthanides Begin to Resemble Solid-State Materials at
 Very Small Cluster Sizes: Structure and NIR Emission from Nd(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5926
_journal_page_last               5931
_journal_paper_doi               10.1021/ja069000a
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C200 H184 Hg4 N20.8 Nd12 O6 Se30'
_chemical_formula_weight         7876.92
_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                95.650(1)
_cell_angle_beta                 93.092(1)
_cell_angle_gamma                97.816(1)
_cell_formula_units_Z            1
_cell_length_a                   16.8241(12)
_cell_length_b                   17.8745(12)
_cell_length_c                   20.1482(14)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.17
_cell_volume                     5959.6(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47070
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.758
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_description       lathe
_exptl_crystal_F_000             3638
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.641
_refine_diff_density_min         -3.140
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         20305
_refine_ls_number_restraints     1278
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0990P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                12761
_reflns_number_total             20305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069000asi20061215_013136.cif
_cod_data_source_block           nd8oxpy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+35.0000P] 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^)+(0.0990P)^2^+35.0000P] 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               4109377