Aluminium nanorings: configuration deformation and structural transformation.
Geng, Lin; Li, Qiao-Hong; Wang, San-Tai; Liu, Ya-Jie; Fang, Wei-Hui; Zhang, Jian; Chemical communications (Cambridge, England) 57 (2021) 2085–2088; doi:10.1039/d0cc07513b

data_7127841
_publ_section_title
;
 Aluminium nanorings: configuration deformation and structural
 transformation.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2085
_journal_page_last               2088
_journal_paper_doi               10.1039/d0cc07513b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C40 H90 Al10 O40'
_chemical_formula_sum            'C40 H90 Al10 O40'
_chemical_formula_weight         1480.91
_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             2021-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.177(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7986(2)
_cell_length_b                   15.39790(10)
_cell_length_c                   16.0085(3)
_cell_measurement_reflns_used    48652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5210
_cell_measurement_theta_min      2.7560
_cell_volume                     3400.19(10)
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6883
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.900
_diffrn_reflns_theta_min         2.785
_exptl_absorpt_coefficient_mu    1.435
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6883
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+3.7915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6192
_reflns_number_total             6883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07513b2.cif
_cod_data_source_block           AlOC-33
_cod_depositor_comments
'Adding full bibliography for 7127841--7127847.cif.'
_cod_database_code               7127841
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.845(3)
 0.155(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=FVAR(1)
 Fixed Sof: C3(0.7) C6(0.7) C6A(0.3) C7(0.7) C7A(0.3) C8A(0.7) H8AA(0.7)
 H8AB(0.7) H8AC(0.7) C8(0.3) H8A(0.3) H8B(0.3) H8C(0.3) C3A(0.3)
5.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C6A(H6AA,
 H6AB,H6AC), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C10(H10A,H10B,H10C), C10A(H10D,
 H10E,H10F), C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              29129
_olex2_submission_special_instructions 'No special instructions were received'