Crystallographic characterization of Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(43)-C<sub>90</sub>, Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(40)-C<sub>90</sub>, Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(44)-C<sub>90</sub>, and Er<sub>2</sub>C<sub>2</sub>@C<sub>1</sub>(21)-C<sub>90</sub>: the role of cage-shape on cluster configuration.
Hu, Shuaifeng; Shen, Wangqiang; Zhao, Pei; Xu, Ting; Slanina, Zdeněk; Ehara, Masahiro; Zhao, Xiang; Xie, Yunpeng; Akasaka, Takeshi; Lu, Xing; Nanoscale 11 (2019) 17319–17326; doi:10.1039/c9nr06466d

data_1552267
_publ_section_title
;
 Crystallographic characterization of
 Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(43)-C<sub>90</sub>,
 Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(40)-C<sub>90</sub>,
 Er<sub>2</sub>C<sub>2</sub>@C<sub>2</sub>(44)-C<sub>90</sub>, and
 Er<sub>2</sub>C<sub>2</sub>@C<sub>1</sub>(21)-C<sub>90</sub>: the role of
 cage-shape on cluster configuration.
;
_journal_issue                   37
_journal_name_full               Nanoscale
_journal_page_first              17319
_journal_page_last               17326
_journal_paper_doi               10.1039/c9nr06466d
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C90,C36 H44 N4 Ni,C2 Er2,2(C6 H6)'
_chemical_formula_sum            'C140 H56 Er2 N4 Ni S0'
_chemical_formula_weight         2187.11
_chemical_name_common            'Er2C2@C2(43)-C90 Ni(OEP)'
_chemical_name_systematic        'Er2C2@C2(43)-C90 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
;
2019-05-15 deposited with the CCDC.    2019-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4039(9)
_cell_length_b                   17.9573(7)
_cell_length_c                   18.9278(8)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8717
_cell_measurement_theta_min      2.5029
_cell_volume                     8294.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_publication_material  'SHELXTL XT-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD MX-300'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82654
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52535
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         29.918
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2215
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     4689
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1991P)^2^+36.4563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2925
_refine_ls_wR_factor_ref         0.3130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5687
_reflns_number_total             7868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr06466d2.cif
_cod_data_source_block           Er2C2@C2-C90
_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 1552267--1552270.cif.
;
_cod_database_code               1552267
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.771
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              74529
_shelx_fab_checksum              87291