Structural and electronic studies of metal carbide clusterfullerene Sc2C2@Cs-C72.
Feng, Yongqiang; Wang, Taishan; Wu, Jingyi; Feng, Lai; Xiang, Junfeng; Ma, Yihan; Zhang, Zhuxia; Jiang, Li; Shu, Chunying; Wang, Chunru; Nanoscale 5 (2013) 6704–6707; doi:10.1039/c3nr01739g

data_1514866
_publ_section_title
;
 Structural and electronic studies of metal carbide clusterfullerene
 Sc2C2@Cs-C72.
;
_journal_issue                   15
_journal_name_full               Nanoscale
_journal_page_first              6704
_journal_page_last               6707
_journal_paper_doi               10.1039/c3nr01739g
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety
'C74 Sc2, C36 H44 N4 Ni, 1.56(C6 H6), 0.45(C H Cl3)'
_chemical_formula_sum            'C119.81 H53.81 Cl1.25 N4 Ni Sc2'
_chemical_formula_weight         1742.14
_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                 94.07
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.054
_cell_length_b                   15.018
_cell_length_c                   19.103
_cell_measurement_temperature    173(2)
_cell_volume                     7169.587
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26990
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.8963
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     2799
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1459P)^2^+19.0893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2906
_reflns_number_gt                7273
_reflns_number_total             8498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nr01739g.txt
_cod_data_source_block           sc2c74-ii
_cod_original_cell_volume        7169.6
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1514866