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_4334902
_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         '(Sm6 O2 Na2 16(N3) 18(N C5 H5)), 7(N C5 H5)'
_chemical_formula_sum            'C125 H125 N73 Na2 O2 Sm6'
_chemical_formula_weight         3630.06
_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                 112.106(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.523(3)
_cell_length_b                   18.9410(18)
_cell_length_c                   33.039(3)
_cell_measurement_reflns_used    7777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      2.54
_cell_volume                     14798(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_av_sigmaI/netI    0.0544
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -47
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_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.7597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT (XPREP)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       shark_tooth
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_exptl_crystal_size_min          0.04
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_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         22566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+250.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           bm35
_cod_original_cell_volume        14798(2)
_cod_database_code               4334902