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_7127845
_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   mixed
_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                 107.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   8.65470(10)
_cell_length_b                   44.2025(6)
_cell_length_c                   28.0556(4)
_cell_measurement_reflns_used    24490
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      60.5890
_cell_measurement_theta_min      2.2410
_cell_volume                     10246.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -3.00  25.12   0.38    0.15    --   72.03 -19.00 -60.00   74
  2  \w     -1.00  52.20   0.38    0.15    --   72.03 -48.00  55.00  140
  3  \w     95.00 135.66   0.38    0.15    --   72.03  48.00-156.00  107
  4  \w     88.00 131.70   0.38    0.15    --   72.03 117.00  72.00  115
  5  \w    -26.00   0.22   0.38    0.15    --  -75.46  19.00-150.00   69
  6  \w    -65.00 -37.64   0.38    0.15    --  -75.46  57.00 -60.00   72
  7  \w    -13.00  20.06   0.38    0.04    --   -1.72  38.00 -90.00   87
  8  \w     27.00  61.20   0.38    0.04    --   -1.72  38.00 -90.00   90
  9  \w    -26.00  -0.92   0.38    0.15    --  -75.46  19.00 -90.00   66
 10  \w    -27.00  -2.68   0.38    0.15    --  -75.46  38.00  30.00   64
 11  \w    -41.00  -7.94   0.38    0.15    --  -75.46  38.00 150.00   87
 12  \w    -25.00   2.36   0.38    0.04    --   -1.72 -48.00  55.00   72
 13  \w   -108.00 -83.68   0.38    0.15    --  -75.46-125.00-150.00   64
 14  \w   -148.00-122.92   0.38    0.15    --  -75.46-125.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37363
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        49.608
_diffrn_reflns_theta_max         49.608
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         15112
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0452P)^2^+19.3480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13259
_reflns_number_total             15112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07513b2.cif
_cod_data_source_block           AlOC-33-B
_cod_depositor_comments
'Adding full bibliography for 7127841--7127847.cif.'
_cod_database_code               7127845
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H61E-H55C
 1.2 with sigma of 0.002
3. Rigid bond restraints
 O12, C40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O53, C3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O50, C50A, C50B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40A) \\sim Ueq, Uanis(C40B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O50) \\sim Ueq, Uanis(C50B) \\sim Ueq, Uanis(C50A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C26B)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C52B)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C61B)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C0BA)=
 Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=FVAR(1)
 Fixed Sof: C31A(0.7) H31A(0.7) H31B(0.7) H31C(0.7) C7A(0.8) H7AA(0.8)
 H7AB(0.8) H7AC(0.8) C27A(0.8) H27A(0.8) H27B(0.8) H27C(0.8) C40A(0.85)
 H40A(0.85) H40B(0.85) H40C(0.85) C3A(0.87) H3AA(0.87) H3AB(0.87) H3AC(0.87)
 C45A(0.7) H45A(0.7) H45B(0.7) H45C(0.7) C49A(0.72) H49A(0.72) H49B(0.72)
 H49C(0.72) C50A(0.718) H50A(0.718) H50B(0.718) H50C(0.718) C51A(0.6) H51A(0.6)
 H51B(0.6) H51C(0.6) C54A(0.7) H54A(0.7) H54B(0.7) H54C(0.7) C60B(0.5)
 H60A(0.5) H60B(0.5) H60C(0.5) C60A(0.5) H60D(0.5) H60E(0.5) H60F(0.5)
 C1AB(0.4) H1AD(0.4) H1AE(0.4) H1AF(0.4) C1AA(0.6) H1AG(0.6) H1AH(0.6)
 H1AI(0.6) C54B(0.3) H54D(0.3) H54E(0.3) H54F(0.3) C7B(0.2) H7BA(0.2) H7BB(0.2)
 H7BC(0.2) C49B(0.28) H49D(0.28) H49E(0.28) H49F(0.28) C51B(0.4) H51D(0.4)
 H51E(0.4) H51F(0.4) C50B(0.282) H50D(0.282) H50E(0.282) H50F(0.282) C0AA(0.5)
 H0AA(0.5) H0AB(0.5) H0AC(0.5) C2BB(0.8) H2BA(0.8) H2BB(0.8) H2BC(0.8)
 C2BA(0.2) H2BD(0.2) H2BE(0.2) H2BF(0.2) C3B(0.13) H3BA(0.13) H3BB(0.13)
 H3BC(0.13) C31B(0.3) H31D(0.3) H31E(0.3) H31F(0.3) C45B(0.3) H45D(0.3)
 H45E(0.3) H45F(0.3) C40B(0.15) H40D(0.15) H40E(0.15) H40F(0.15) C27B(0.2)
 H27D(0.2) H27E(0.2) H27F(0.2)
6.a Riding coordinates:
 C32(H32A,H32B,H32C), C7A(H7AA,H7AB,H7AC), C51A(H51A,H51B,H51C), C55A(H55A,
 H55B,H55C), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C1AA(H1AG,H1AH,H1AI),
 C51B(H51D,H51E,H51F), C0AA(H0AA,H0AB,H0AC)
6.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31A(H31A,H31B,H31C), C34(H34A,H34B,H34C), C52B(H52A,H52B,H52C),
 C5A(H5AA,H5AB,H5AC), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C20(H20A,H20B,H20C), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40A(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C3A(H3AA,H3AB,
 H3AC), C44(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C49A(H49A,H49B,H49C), C50A(H50A,H50B,H50C), C54A(H54A,
 H54B,H54C), C60B(H60A,H60B,H60C), C61B(H61A,H61B,H61C), C52A(H52D,H52E,H52F),
 C1AB(H1AD,H1AE,H1AF), C54B(H54D,H54E,H54F), C7B(H7BA,H7BB,H7BC), C55B(H55D,
 H55E,H55F), C0BA(H0BA,H0BB,H0BC), C49B(H49D,H49E,H49F), C5B(H5BA,H5BB,H5BC),
 C50B(H50D,H50E,H50F), C2BB(H2BA,H2BB,H2BC), C2BA(H2BD,H2BE,H2BF), C3B(H3BA,
 H3BB,H3BC), C31B(H31D,H31E,H31F), C45B(H45D,H45E,H45F), C40B(H40D,H40E,H40F),
 C27B(H27D,H27E,H27F), C26B(H26D,H26E,H26F)
;
_shelx_res_checksum              16271
_shelx_fab_checksum              35071
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;