Stabilization of Giant Fullerenes C2(41)-C90, D3(85)-C92, C1(132)-C94, C2(157)-C96, and C1(175)-C98 by Encapsulation of a Large La2C2 Cluster: The Importance of Cluster-Cage Matching.
Zhao, Shasha; Zhao, Pei; Cai, Wenting; Bao, Lipiao; Chen, Muqing; Xie, Yunpeng; Zhao, Xiang; Lu, Xing; Journal of the American Chemical Society 139 (2017) 4724–4728; doi:10.1021/jacs.6b11970

data_4125558
_publ_section_title
;
 Stabilization of Giant Fullerenes C2(41)-C90, D3(85)-C92, C1(132)-C94,
 C2(157)-C96, and C1(175)-C98 by Encapsulation of a Large La2C2 Cluster:
 The Importance of Cluster-Cage Matching.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4724
_journal_page_last               4728
_journal_paper_doi               10.1021/jacs.6b11970
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'2C90, C44 H20 N4 Ni ,2(C36 H44 N4 Ni), 2(C2 La2), 6(C6 H6)'
_chemical_formula_sum            'C336 H144 La4 N12 Ni3'
_chemical_formula_weight         5080.39
_chemical_name_common            'La2c2@C2-C90 Ni(OEP)'
_chemical_name_systematic        'La2c2@C2-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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.193(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.597(4)
_cell_length_b                   15.540(2)
_cell_length_c                   27.911(4)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3225
_cell_measurement_theta_min      3.042
_cell_volume                     10205(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22891
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.959
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5331
_refine_diff_density_max         2.096
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     1605
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1761P)^2^+73.5547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2806
_refine_ls_wR_factor_ref         0.3244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5770
_reflns_number_total             9670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11970_si_001.cif
_cod_data_source_block           la2c2@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/ACS/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 4125558--4125559.cif.
;
_cod_original_cell_volume        10205(2)
_cod_database_code               4125558
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              50593
_shelx_hkl_checksum              44883