Isomeric Sc<sub>2</sub>O@C<sub>78</sub> Related by a Single-Step Stone-Wales Transformation: Key Links in an Unprecedented Fullerene Formation Pathway.
Hao, Yajuan; Tang, Qiangqiang; Li, Xiaohong; Zhang, Meirong; Wan, Yingbo; Feng, Lai; Chen, Ning; Slanina, Zdeněk; Adamowicz, Ludwik; Uhlík, Filip; Inorganic chemistry 55 (2016) 11354–11361; doi:10.1021/acs.inorgchem.6b01894

data_4349075
_publ_section_title
;
 Isomeric Sc<sub>2</sub>O@C<sub>78</sub> Related by a Single-Step
 Stone-Wales Transformation: Key Links in an Unprecedented Fullerene
 Formation Pathway.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11354
_journal_page_last               11361
_journal_paper_doi               10.1021/acs.inorgchem.6b01894
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'Sc2O C78, Ni N4 C36 H44, 0.20(bz), 0.30(CF)'
_chemical_formula_sum            'C115.5 H45.5 Cl0.9 N4 Ni O Sc2'
_chemical_formula_weight         1711.02
_chemical_name_common            Sc2O@C78/NiOEP/0.20(bz)0.30(CF)
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.521(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.193(5)
_cell_length_b                   15.091(3)
_cell_length_c                   19.402(4)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.59
_cell_volume                     7362(3)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43315
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.575
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3491
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         8791
_refine_ls_number_restraints     1064
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1322P)^2^+25.5995P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7946
_reflns_number_total             8791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01894_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        7362.2
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C115.50 H45.50 Cl0.9 N4 Ni O Sc2'
_cod_database_code               4349075
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.938
_iucr_refine_squeeze_details
;
TITL Sc2OC78-II in C2/m
CELL   25.1920   15.0910   19.4020     90.00     93.52     90.00
SPGR C2/m
C101 0.060 0.136 0.009 !       5.85 eA-3
C102 0.498 0.386 0.093 !       3.95 eA-3
C103 0.026 0.147 0.060 !       2.99 eA-3
C104 0.500 0.406-0.006 !       2.09 eA-3
Q105 0.674 0.494 0.297 !       1.53 eA-3
Q106 0.743 0.481 0.209 !       1.33 eA-3
Q107 0.820 0.434 0.735 !       1.18 eA-3
Q108 0.773 0.507 0.016 !       1.16 eA-3
Q109 0.680 0.505 0.203 !       1.15 eA-3
Q110 0.297 0.295 0.136 !       1.04 eA-3
Q111 0.858 0.514 0.000 !       1.03 eA-3
Q112 0.273 0.496 0.813 !       1.02 eA-3
Q113 0.704 0.129 0.176 !       0.96 eA-3
Q114 0.257 0.142 0.969 !       0.88 eA-3
Q115 0.868 0.022 0.861 !       0.86 eA-3
Q116 0.946 0.501 0.859 !       0.83 eA-3
Q117 0.240 0.373 0.377 !       0.82 eA-3
Q118 0.702 0.507 0.266 !       0.76 eA-3
Q119 0.334 0.072 0.003 !       0.75 eA-3
Q120 0.203 0.263 0.089 !       0.74 eA-3
Q121 0.320 0.311 0.234 !       0.74 eA-3
Q122 0.650 0.438 0.690 !       0.73 eA-3
Q123 0.667 0.501 0.656 !       0.72 eA-3
Q124 0.342 0.417 0.334 !       0.71 eA-3
Q125 0.601 0.137 0.285 !       0.71 eA-3
Q126 0.579 0.111 0.239 !       0.68 eA-3
Q127 0.022 0.502 0.641 !       0.68 eA-3
Q128 0.679 0.254 0.254 !       0.64 eA-3
Q129 0.444 0.070 0.782 !       0.63 eA-3
Q130 0.299 0.499 0.375 !       0.63 eA-3
Q131 0.819 0.173 0.271 !       0.63 eA-3
Q132 0.641 0.176 0.038 !       0.63 eA-3
Q133 0.508 0.157 0.393 !       0.63 eA-3
Q134 0.673 0.229 0.286 !       0.62 eA-3
Q135 0.619 0.070 0.333 !       0.62 eA-3
Q136 0.806 0.502 0.594 !       0.61 eA-3
Q137 0.655 0.499 0.922 !       0.61 eA-3
Q138 0.079 0.410 0.063 !       0.61 eA-3
C139 0.007 0.174 0.979 !       0.61 eA-3
Q140 0.569 0.028 0.261 !       0.58 eA-3
Q141 0.024 0.470 0.389 !       0.58 eA-3
Q142 0.063 0.421 0.124 !       0.58 eA-3
Q143 0.745 0.476-0.001 !       0.57 eA-3
Q144 0.391 0.220 0.826 !       0.57 eA-3
Q145 0.694 0.106 0.250 !       0.57 eA-3
Q146 0.977 0.469 0.559 !       0.57 eA-3
C147 0.013 0.152 1.000 !       0.56 eA-3
Q148 0.626 0.500 0.813 !       0.56 eA-3
Q149 0.596 0.182 0.169 !       0.54 eA-3
Q150 0.040 0.347 0.692 !       0.53 eA-3
Q151 0.627 0.494 0.219 !       0.52 eA-3
;
_shelxl_version_number           2013-2
_shelx_res_checksum              2264
_shelx_hkl_checksum              81503