Crystallographic Characterization of Lu2C2n (2n = 76-90): Cluster Selection by Cage Size
Lu, Xing; Shen, Wangqiang; Bao, Lipiao; Hu, Shuaifeng; Yang, Le; Jin, Peng; Xie, Yun-Peng; Akasaka, Takeshi; Chemical Science  (2019) –; doi:10.1039/C8SC03886D

data_1550159
_publ_section_title
;
 Crystallographic Characterization of Lu2C2n (2n = 76-90): Cluster
 Selection by Cage Size
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03886D
_journal_year                    2019
_chemical_formula_moiety         '2(Lu2 C86), 3(C36 H44 N4 Ni), 2(C6 H6) '
_chemical_formula_sum            'C292 H144 Lu4 N12 Ni3'
_chemical_formula_weight         4696.19
_chemical_name_common            'Lu2@Cs(8)-C86 Ni(OEP)'
_chemical_name_systematic        'Lu2@Cs(8)-C86 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
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.767(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   24.454(5)
_cell_length_b                   18.039(5)
_cell_length_c                   22.303(5)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.381
_cell_measurement_theta_min      2.930
_cell_volume                     9632(4)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 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 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50408
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       Block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     1050
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+368.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.2976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6268
_reflns_number_total             9087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03886d2.cif
_cod_data_source_block           Lu2@Cs8-C86
_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               1550159
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              99355