Lanthanide Clusters with Azide Capping Ligands
Brian F. Moore; Thomas J. Emge; John G. Brennan; Inorganic Chemistry 52 (2013) 6021–6027; doi:10.1021/ic400359x

data_4334904
_publ_contact_author_address
; 
 Department of Chemistry 
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A. 
;
_publ_contact_author_email       bren@rci.rutgers.edu
_publ_contact_author_name        'John G. Brennan'
_publ_section_title
;
 Lanthanide Clusters with Azide Capping Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6021
_journal_page_last               6027
_journal_paper_doi               10.1021/ic400359x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'Er6 O2 2(Se C6 H5) 12(N3) 10(N C5 H5), 8(N C5 H5)'
_chemical_formula_sum            'C102 H100 Er6 N54 O2 Se2'
_chemical_formula_weight         3275.84
_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                115.349(2)
_cell_angle_beta                 103.765(2)
_cell_angle_gamma                104.963(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3072(12)
_cell_length_b                   15.5856(13)
_cell_length_c                   16.380(2)
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.17
_cell_volume                     2923.9(5)
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36106
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_max  0.6928
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         17615
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                15185
_reflns_number_total             17615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400359x_si_001_4.cif
_cod_data_source_block           bm319
_cod_database_code               4334904