A non-isolated pentagon rule C<sub>82</sub> cage stabilized by a stretched Sc<sub>3</sub>N cluster.
Guo, Min; Li, Xiaomeng; Yao, Yang-Rong; Zhuang, Jiaxin; Meng, Qingyu; Yan, Yingjing; Liu, Xinye; Chen, Ning; Chemical communications (Cambridge, England) 57 (2021) 4150–4153; doi:10.1039/d1cc00328c

data_7128044
_publ_section_title
;
 A non-isolated pentagon rule C<sub>82</sub> cage stabilized by a
 stretched Sc<sub>3</sub>N cluster.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4150
_journal_page_last               4153
_journal_paper_doi               10.1039/d1cc00328c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C82 N Sc3, C36 H44 N4 Ni, C6 H6'
_chemical_formula_sum            'C124 H50 N5 Ni Sc3'
_chemical_formula_weight         1803.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.958(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.830(5)
_cell_length_b                   15.111(3)
_cell_length_c                   25.233(8)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.69
_cell_volume                     7543(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.331
_diffrn_reflns_theta_min         2.233
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         13776
_refine_ls_number_restraints     745
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1402P)^2^+16.1984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11277
_reflns_number_total             13776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00328c2.cif
_cod_data_source_block           sc3n@cs(39663)-c82
_cod_depositor_comments          'Adding full bibliography for 7128044.cif.'
_cod_database_code               7128044
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C58
 1.44 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Sc2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Sc1(0.817) Sc2(0.817) Sc3(0.817) Sc4(0.183) Sc5(0.183) Sc6(0.183)
5.a Secondary CH2 refined with riding coordinates:
 C21P(H21A,H21B), C23P(H23A,H23B), C25P(H25A,H25B), C27P(H27A,H27B), C29P(H29A,
 H29B), C31P(H31A,H31B), C33P(H33A,H33B), C35P(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C2P(H2P), C7P(H7P), C12P(H12P), C17P(H17P), C1S(H1S), C2S(H2S), C3S(H3S),
 C4S(H4S), C5S(H5S), C6S(H6S)
5.c Idealised Me refined as rotating group:
 C22P(H22A,H22B,H22C), C24P(H24A,H24B,H24C), C26P(H26A,H26B,H26C), C28P(H28A,
 H28B,H28C), C30P(H30A,H30B,H30C), C32P(H32A,H32B,H32C), C34P(H34A,H34B,H34C),
 C36P(H36A,H36B,H36C)
;
_shelx_res_checksum              72235
_shelx_hkl_checksum              1797
_shelx_fab_checksum              37162
_olex2_submission_special_instructions 'No special instructions were received'