Planar Quinary Cluster inside a Fullerene Cage: Synthesis and Structural Characterizations of Sc3NC@C80-Ih
Tai-Shan Wang; Lai Feng; Jing-Yi Wu; Wei Xu; Jun-Feng Xiang; Kai Tan; Yi-Han Ma; Jun-Peng Zheng; Li Jiang; Xin Lu; Chun-Ying Shu; Chun-Ru Wang; Journal of the American Chemical Society 132 (2010) 16362–16364; doi:10.1021/ja107843b

data_4103561
_publ_section_title
;
 Planar Quinary Cluster inside a Fullerene Cage: Synthesis and Structural
 Characterizations of Sc3NC@C80-Ih
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16362
_journal_page_last               16364
_journal_paper_doi               10.1021/ja107843b
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C81 N Sc3, C36 H44 N4 Ni, 3 (C3 H3)'
_chemical_formula_sum            'C126 H53 N5 Ni Sc3'
_chemical_formula_weight         1830.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.27
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.306
_cell_length_b                   15.147
_cell_length_c                   19.763
_cell_measurement_reflns_used    12323
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4818
_cell_measurement_theta_min      1.6163
_cell_volume                     7543.334
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       dtprofit.ref
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34294
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     670
_refine_ls_restrained_S_all      1.864
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.1436
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4338
_refine_ls_wR_factor_ref         0.4420
_reflns_number_gt                8227
_reflns_number_total             8949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107843b_si_002.cif
_cod_data_source_block           mx428-c2m-b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7543.3
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4103561