Highly regioselective complexation of tungsten with Eu@C82/Eu@C84: interplay between endohedral and exohedral metallic units induced by electron transfer
Lu, Xing; Bao, Lipiao; Yu, Pengyuan; Li, Ying; Pan, Changwang; Shen, Wangqiang; Jin, Peng; Liang, Shuquan; Chemical Science  (2019) –; doi:10.1039/C9SC01479A

data_1550950
_publ_section_title
;
 Highly regioselective complexation of tungsten with Eu@C82/Eu@C84:
 interplay between endohedral and exohedral metallic units induced by
 electron transfer
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01479A
_journal_year                    2019
_chemical_formula_moiety         'C111 H24 Eu O3 P2 W, C S2'
_chemical_formula_sum            'C112 H24 Eu O3 P2 S2 W'
_chemical_formula_weight         1879.18
_chemical_name_common            Eu@C2(5)-C82-W
_chemical_name_systematic        Eu@C2(5)-C82-W
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-24 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.367(2)
_cell_length_b                   11.2378(10)
_cell_length_c                   27.520(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.761
_cell_measurement_theta_min      2.593
_cell_volume                     6411.7(11)
_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 0.977
_diffrn_measured_fraction_theta_max 0.970
_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  0.0502
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111667
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.763
_diffrn_reflns_theta_min         0.924
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4555
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       plate
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.677
_refine_diff_density_min         -3.164
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         15400
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+31.3620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14259
_reflns_number_total             15400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01479a2.cif
_cod_data_source_block           lb191
_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_original_cell_volume        6411.8(10)
_cod_database_code               1550950
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              10930