A crystalline anionic complex of scandium nitride endometallofullerene: experimental observation of single-bonded (Sc3N@Ih-C80(-))2 dimers.
Konarev, Dmitri V.; Zorina, Leokadiya V.; Khasanov, Salavat S.; Popov, Alexey A.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Chemical communications (Cambridge, England) 52 (2016) 10763–10766; doi:10.1039/c6cc05550h

data_7124925
_publ_section_title
;
 A crystalline anionic complex of scandium nitride endometallofullerene:
 experimental observation of single-bonded (Sc3N@Ih-C80(-))2 dimers.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10763
_journal_page_last               10766
_journal_paper_doi               10.1039/c6cc05550h
_journal_volume                  52
_journal_year                    2016
_chemical_compound_source        no
_chemical_formula_moiety
'C160 N2 Sc6, 2(C18 H36 N2 Na O6), 2.5(C6 H4 Cl2)'
_chemical_formula_sum            'C211 H82 Cl5 N6 Na2 O12 Sc6'
_chemical_formula_weight         3385.81
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'salt of triscandiumnitride endofullerene C80 with sodium cryptand cation'
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-25 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.019(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1344(9)
_cell_length_b                   20.6079(13)
_cell_length_c                   21.8351(12)
_cell_measurement_reflns_used    5473
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.19
_cell_volume                     6810.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50523
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.131
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       prism
_exptl_crystal_F_000             3438
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1935
_refine_ls_number_reflns         10825
_refine_ls_number_restraints     35972
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2389
_refine_ls_R_factor_gt           0.1401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3451
_refine_ls_wR_factor_ref         0.3943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5385
_reflns_number_total             10825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc05550h2.cif
_cod_data_source_block           Sc3NC80dimer_cryptNa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7124925
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-4
_shelx_res_checksum              43377
_shelx_hkl_checksum              62652