Sm@C2v(19138)-C76: A Non-IPR Cage Stabilized by a Divalent Metal Ion.
Hao, Yajuan; Feng, Lai; Xu, Wei; Gu, Zhenggen; Hu, Ziqi; Shi, Zujin; Slanina, Zdeněk; Uhlík, Filip; Inorganic chemistry 54 (2015) 4243–4248; doi:10.1021/ic502911v

data_4342687
_publ_section_title
;
 Sm@C2v(19138)-C76: A Non-IPR Cage Stabilized by a Divalent Metal Ion.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4243
_journal_page_last               4248
_journal_paper_doi               10.1021/ic502911v
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'SmC76, NiN4C36H44, 0.86(C6H6), 0.14(CHCl3)'
_chemical_formula_sum            'C114.75 H46.75 Cl2 N4 Ni Sm'
_chemical_formula_weight         1761.27
_chemical_name_common            Sm@C76/NiOEP/0.86(bz)0.14(CF)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 93.844(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.339(11)
_cell_length_b                   14.944(6)
_cell_length_c                   19.147(8)
_cell_measurement_temperature    90(2)
_cell_volume                     7234(5)
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42582
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3549
_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         1.181
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1456
_refine_ls_number_reflns         19765
_refine_ls_number_restraints     5556
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1201
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+134.4013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2990
_refine_ls_wR_factor_ref         0.3076
_reflns_number_gt                16996
_reflns_number_total             19765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502911v_si_002.cif
_cod_data_source_block           ms0008a_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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4342687.cif.
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4342687