Steering Lu3N cluster in C76-78 cages: Cluster configuration dominated by cage transformation
Bao, Lipiao; Yu, Pengwei; Hu, Shuaifeng; Tian, Xinyue; Shen, Wangqiang; Yu, Pengyuan; Guo, Kun; Xie, Yun-Peng; Lu, Xing; Nanoscale  (2022) –; doi:10.1039/D2NR05049H

data_1567838
_publ_section_title
;
 Steering Lu3N cluster in C76-78 cages: Cluster configuration dominated by
 cage transformation
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR05049H
_journal_year                    2022
_chemical_formula_moiety         'C78, C36 H44 N4 Ni, Lu3 N, 1.5(C6 H6)'
_chemical_formula_sum            'C123 H53 Lu3 N5 Ni'
_chemical_formula_weight         2184.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.136(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.313(3)
_cell_length_b                   15.0309(18)
_cell_length_c                   19.673(2)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3415
_cell_measurement_theta_min      2.864
_cell_volume                     7455.1(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7336
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44233
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        26.114
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         1.073
_diffrn_source                   'SSRF, Beamline BL17B'
_exptl_absorpt_coefficient_mu    4.597
_exptl_absorpt_correction_T_max  0.6310
_exptl_absorpt_correction_T_min  0.5130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       block
_exptl_crystal_F_000             4268
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.972
_refine_diff_density_min         -6.465
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details
;
 Flack x determined using 5044 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.502(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1329
_refine_ls_number_reflns         13577
_refine_ls_number_restraints     1552
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.1229
_refine_ls_shift/su_max          0.154
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+630.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2943
_refine_ls_wR_factor_ref         0.3040
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                12302
_reflns_number_total             13577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05049h2.cif
_cod_data_source_block           Lu3N@C78-I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7455.0(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1567838
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.3537
_shelx_estimated_absorpt_t_max   0.7454
_shelx_res_checksum              1129