Crystallographic characterization of Er<sub>3</sub>N@C<sub>2n</sub> (2n = 80, 82, 84, 88): the importance of a planar Er<sub>3</sub>N cluster.
Hu, Shuaifeng; Zhao, Pei; Shen, Wangqiang; Yu, Pengyuan; Huang, Wenhuan; Ehara, Masahiro; Xie, Yunpeng; Akasaka, Takeshi; Lu, Xing; Nanoscale 11 (2019) 13415–13422; doi:10.1039/c9nr04330f

data_1551818
_publ_section_title
;
 Crystallographic characterization of Er<sub>3</sub>N@C<sub>2n</sub> (2n =
 80, 82, 84, 88): the importance of a planar Er<sub>3</sub>N cluster.
;
_journal_issue                   28
_journal_name_full               Nanoscale
_journal_page_first              13415
_journal_page_last               13422
_journal_paper_doi               10.1039/c9nr04330f
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C80,C36 H44 N4 Ni,Er3 N,2(C6 H6)'
_chemical_formula_sum            'C128 H56 Er3 N5 Ni S0'
_chemical_formula_weight         2224.26
_chemical_name_common            'Er3N@Ih-C80 Ni(OEP)'
_chemical_name_systematic        'Er3N@Ih-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'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-05-12 deposited with the CCDC.    2019-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.302(3)
_cell_length_b                   15.150(2)
_cell_length_c                   19.790(3)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1253
_cell_measurement_theta_min      2.8812
_cell_volume                     7553.4(18)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58077
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.175
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.616
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4364
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     1410
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0347P)^2^+31.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7375
_reflns_number_total             8652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr04330f2.cif
_cod_data_source_block           Er3N@Ih-C80
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

 Adding full bibliography for 1551818--1551822.cif.
;
_cod_original_cell_volume        7553.3(17)
_cod_database_code               1551818
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.503
_shelx_res_checksum              86741