Nanoscale rotational dynamics of four independent rotators confined in crowded crystalline layers.
Rodríguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Lemouchi, Cyprien; Allain, Magali; Zorina, Leokadiya; Batail, Patrick; Nanoscale 12 (2020) 8294–8302; doi:10.1039/d0nr00858c

data_1557515
_publ_section_title
;
 Nanoscale rotational dynamics of four independent rotators confined in
 crowded crystalline layers.
;
_journal_issue                   15
_journal_name_full               Nanoscale
_journal_page_first              8294
_journal_page_last               8302
_journal_paper_doi               10.1039/d0nr00858c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C96 H96 Li4 N4 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C102 H110 Li4 N6 O18'
_chemical_formula_weight         1735.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-24 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                91.082(9)
_cell_angle_beta                 97.390(10)
_cell_angle_gamma                115.846(8)
_cell_formula_units_Z            2
_cell_length_a                   11.098(2)
_cell_length_b                   11.0981(9)
_cell_length_c                   42.151(8)
_cell_measurement_reflns_used    15371
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.09
_cell_volume                     4617.1(13)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2004 (Burla and al., 2005)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            49460
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         3.709
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         14118
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+7.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9216
_reflns_number_total             14118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr00858c4.cif
_cod_data_source_block           Li
_cod_depositor_comments          'Adding full bibliography for 1557515.cif.'
_cod_database_code               1557515
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              32036