Coordination disk-type nano-Saturn complexes.
Zhan, Shun-Ze; Li, Jing-Hong; Zhang, Guo-Hui; Li, Ming-De; Sun, Shanshan; Zheng, Ji; Ning, Guo-Hong; Li, Mian; Kuang, Dai-Bin; Wang, Xu-Dong; Li, Dan; Chemical communications (Cambridge, England) 56 (2020) 3325–3328; doi:10.1039/d0cc00532k

data_7125968
_publ_section_title
;
 Coordination disk-type nano-Saturn complexes.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3325
_journal_page_last               3328
_journal_paper_doi               10.1039/d0cc00532k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C40 H50 Cu10 N20, C60'
_chemical_formula_sum            'C100 H50 Cu10 N20'
_chemical_formula_weight         2167.10
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.418(4)
_cell_angle_beta                 107.283(4)
_cell_angle_gamma                91.169(4)
_cell_formula_units_Z            1
_cell_length_a                   10.3306(4)
_cell_length_b                   12.1908(6)
_cell_length_c                   16.1323(6)
_cell_measurement_reflns_used    8843
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      73.6830
_cell_measurement_theta_min      3.6000
_cell_volume                     1937.06(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_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     48.00  89.00   0.50    0.50    --    0.00  19.00   0.00   82
  2  \w      8.00  33.00   0.50    0.50    --    0.00  38.00 120.00   50
  3  \w    -32.00  21.00   0.50    0.50    --    0.00 -57.00  90.00  106
  4  \w    -16.00  29.00   0.50    0.50    --    0.00  19.00   0.00   90
  5  \w    -88.00 -46.00   0.50    0.50    --    0.00 -57.00  90.00   84
  6  \w     17.00  82.00   0.50    0.50    --    0.00  38.00  60.00  130
  7  \w     73.00 122.00   0.50    1.00    --   95.80  15.00 120.00   98
  8  \w     94.00 121.00   0.50    1.00    --   95.80 -82.00-180.00   54
  9  \w      7.00 110.00   0.50    1.00    --   95.80 -30.00 150.00  206
 10  \w      7.00  33.00   0.50    1.00    --   95.80 -82.00-120.00   52
 11  \w     63.00 116.00   0.50    1.00    --   95.80 -82.00-120.00  106
 12  \w      8.00 113.00   0.50    1.00    --   95.80 -61.00 120.00  210
 13  \w     13.00 112.00   0.50    1.00    --   95.80 -61.00   0.00  198
 14  \w      7.00 120.00   0.50    1.00    --   95.80 -82.00   0.00  226
 15  \w     13.00  40.00   0.50    1.00    --   95.80 -61.00-150.00   54
 16  \w    159.00 185.00   0.50    1.00    --   95.80  15.00 120.00   52
 17  \w     52.00 119.00   0.50    1.00    --   95.80 -61.00-150.00  134
 18  \w     94.00 119.00   0.50    1.00    --   95.80 -82.00  60.00   50
 19  \w     10.00 118.00   0.50    1.00    --   95.80 -15.00-150.00  216
 20  \w     36.00 121.00   0.50    1.00    --   95.80 -82.00 120.00  170
 21  \w     62.00 106.00   0.50    1.00    --   95.80 -82.00 -60.00   88
 22  \w      8.00 153.00   0.50    1.00    --   95.80   0.00-120.00  290
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1114316000
_diffrn_orient_matrix_UB_12      0.0430795000
_diffrn_orient_matrix_UB_13      0.0373231000
_diffrn_orient_matrix_UB_21      0.0153710000
_diffrn_orient_matrix_UB_22      0.1139195000
_diffrn_orient_matrix_UB_23      -0.0345447000
_diffrn_orient_matrix_UB_31      -0.1084767000
_diffrn_orient_matrix_UB_32      -0.0344060000
_diffrn_orient_matrix_UB_33      -0.0862642000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19096
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.144
_diffrn_reflns_theta_min         3.631
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0782P)^2^+17.0642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6682
_reflns_number_total             7512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00532k2.cif
_cod_data_source_block           C60-Saturn-100K
_cod_depositor_comments
'Adding full bibliography for 7125968--7125975.cif.'
_cod_database_code               7125968
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Cu'
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C16(H16a,H16b,H16c),
 C20(H20a,H20b,H20c)
;
_shelx_res_checksum              88650
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.615