Trapping an unprecedented Ti3C3 unit inside the icosahedral C80 fullerene: a crystallographic survey
Yu, Pengyuan; Shen, Wangqiang; Bao, Lipiao; Pan, Changwang; Slanina, Zdenek; Lu, Xing; Chemical Science 10 (2019) 10925–; doi:10.1039/C9SC04315B

data_1556934
_publ_section_title
;
 Trapping an unprecedented Ti3C3 unit inside the icosahedral C80
 fullerene: a crystallographic survey
;
_journal_issue                   47
_journal_name_full               'Chemical Science'
_journal_page_first              10925
_journal_paper_doi               10.1039/C9SC04315B
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'Ti3C3 C80, C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C131 H56 N4 Ni Ti3'
_chemical_formula_weight         1888.20
_chemical_name_common            'Ti3C3@Ih(7)-C80 Ni(OEP)'
_chemical_name_systematic        'Ti3C3@Ih(7)-C80 Ni(OEP)'
_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
_audit_block_doi                 10.5517/ccdc.csd.cc217cm9
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-02 deposited with the CCDC.	2019-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0964(9)
_cell_length_b                   15.1544(5)
_cell_length_c                   19.7269(7)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.094
_cell_measurement_theta_min      2.444
_cell_volume                     7470.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         23.181
_diffrn_reflns_theta_min         0.952
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     1350
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1805P)^2^+67.4473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5735
_reflns_number_total             7144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04315b2.cif
_cod_data_source_block           12_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1556934
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              72746