Popular C82 Fullerene Cage Encapsulating a Divalent Metal Ion Sm(2+): Structure and Electrochemistry.
Hu, Ziqi; Hao, Yajuan; Slanina, Zdeněk; Gu, Zhenggen; Shi, Zujin; Uhlík, Filip; Zhao, Yunfeng; Feng, Lai; Inorganic chemistry 54 (2015) 2103–; doi:10.1021/ic5021884

data_4342401
_publ_section_title
;
 Popular C82 Fullerene Cage Encapsulating a Divalent Metal Ion Sm(2+):
 Structure and Electrochemistry.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2103
_journal_paper_doi               10.1021/ic5021884
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'Sm C82, Ni N4 C36 H44, 0.87(C6H6), 0.13(CHCl3)'
_chemical_formula_sum            'C123.3 H49.3 Cl0.42 N4 Ni Sm'
_chemical_formula_weight         1810.34
_chemical_name_common            Sm@C2v(9)-C82/NiOEP/0.87(bz)0.13(CF)
_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                 95.0520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3280(18)
_cell_length_b                   15.1696(11)
_cell_length_c                   19.7982(14)
_cell_measurement_temperature    90(2)
_cell_volume                     7577.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49841
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.7487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3657
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     6064
_refine_ls_restrained_S_all      1.952
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1177
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3804
_refine_ls_wR_factor_ref         0.3966
_reflns_number_gt                9314
_reflns_number_total             10957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5021884_si_002.cif
_cod_data_source_block           sm1023i_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342401.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C123.30 H49.30 Cl0.42 N4 Ni Sm'
_cod_database_code               4342401