Crystallographic identification of Eu@C2n (2n = 88, 86 and 84): completing a transformation map for existing metallofullerenes
Bao, Lipiao; Yu, Pengyuan; Pan, Changwang; Shen, Wangqiang; Lu, Xing; Chemical Science  (2019) –; doi:10.1039/C8SC04906H

data_1550366
_publ_section_title
;
 Crystallographic identification of Eu@C2n (2n = 88, 86 and 84):
 completing a transformation map for existing metallofullerenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04906H
_journal_year                    2019
_chemical_formula_moiety         '2(C88 Eu), 3(C36 H44 N4 Ni), 4(C6 H6)'
_chemical_formula_sum            'C308 H156 Eu2 N12 Ni3'
_chemical_formula_weight         4504.49
_chemical_name_common            'Eu@C2(27)-C88 Ni(OEP)'
_chemical_name_systematic        'Eu@C2(27)-C88 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-2016/6
_audit_update_record
;
2018-09-16 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.606(5)
_cell_length_b                   18.080(4)
_cell_length_c                   22.351(5)
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.991
_cell_measurement_theta_min      2.2405
_cell_volume                     9745(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD MX-300'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80386
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         0.853
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             4596
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         10818
_refine_ls_number_restraints     1912
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1514P)^2^+48.2651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8685
_reflns_number_total             10818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04906h2.cif
_cod_data_source_block           lb204
_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 
;
_cod_database_code               1550366
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.858
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              11508