Facile Access to Y<sub>2</sub>C<sub>2n</sub> (2n = 92-130) and Crystallographic Characterization of Y<sub>2</sub>C<sub>2</sub>@C<sub>1</sub>(1660)-C<sub>108</sub>: A Giant Nanocapsule with a Linear Carbide Cluster.
Pan, Changwang; Bao, Lipiao; Yu, Xianyong; Fang, Hongyun; Xie, Yunpeng; Akasaka, Takeshi; Lu, Xing; ACS nano 12 (2018) 2065–2069; doi:10.1021/acsnano.8b00384

data_4516818
_publ_section_title
;
 Facile Access to Y<sub>2</sub>C<sub>2n</sub> (2n = 92-130) and
 Crystallographic Characterization of
 Y<sub>2</sub>C<sub>2</sub>@C<sub>1</sub>(1660)-C<sub>108</sub>: A Giant
 Nanocapsule with a Linear Carbide Cluster.
;
_journal_issue                   2
_journal_name_full               'ACS nano'
_journal_page_first              2065
_journal_page_last               2069
_journal_paper_doi               10.1021/acsnano.8b00384
_journal_volume                  12
_journal_year                    2018
_chemical_formula_sum            'C91 H44 N4 Ni S0 Y'
_chemical_formula_weight         1340.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 89.996(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.990(6)
_cell_length_b                   18.597(6)
_cell_length_c                   18.679(6)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.735
_cell_measurement_theta_min      2.312
_cell_volume                     6249(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_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  0.0877
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83306
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         24.029
_diffrn_reflns_theta_min         1.419
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.6636
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         12391
_refine_ls_number_restraints     11662
_refine_ls_restrained_S_all      1.773
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9922
_reflns_number_total             12391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn8b00384_si_001.cif
_cod_data_source_block           14
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516818
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              14170
_shelx_hkl_checksum              91299
_platon_squeeze_void_probe_radius 1.20