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

data_1552436
_publ_section_title
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 Trapping an unprecedented Ti3C3 unit into the icosahedral C80 fullerene:
 A crystallographic survey
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04315B
_journal_year                    2019
_chemical_formula_sum            'Al3 Ca0.658 Pd2 Yb0.342'
_chemical_formula_weight         379.3
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_update_record
;
2019-04-17 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.3376(7)
_cell_length_b                   9.3376(7)
_cell_length_c                   4.2276(3)
_cell_measurement_reflns_used    5174
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.64
_cell_measurement_theta_min      4.37
_cell_volume                     319.22(4)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0049
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4702
_diffrn_reflns_theta_full        30.29
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    17.1
_exptl_absorpt_correction_T_max  0.6349
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.92
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       350(30)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.92
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_number_constraints    4
_refine_ls_number_parameters     19
_refine_ls_number_reflns         281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0088
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0222
_refine_ls_wR_factor_ref         0.0234
_reflns_number_gt                256
_reflns_number_total             281
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9sc04315b2.cif
_cod_data_source_block           I_CCDC8
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 6;-2'
_cod_database_code               1552436