Stepwise Motion in a Multivalent [2](3)Catenane.
Meng, Zheng; Han, Ying; Wang, Li-Na; Xiang, Jun-Feng; He, Sheng-Gui; Chen, Chuan-Feng; Journal of the American Chemical Society 137 (2015) 9739–9745; doi:10.1021/jacs.5b05758

data_4124195
_publ_section_title
;
 Stepwise Motion in a Multivalent [2](3)Catenane.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9739
_journal_page_last               9745
_journal_paper_doi               10.1021/jacs.5b05758
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C80 H50 N6 O24'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
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_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_measurement_reflns_used    7093
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
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Saturn724+ (2x2 bin mode)
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_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
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_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
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_diffrn_orient_matrix_UB_11      -0.0136
_diffrn_orient_matrix_UB_12      0.0679
_diffrn_orient_matrix_UB_13      0.0098
_diffrn_orient_matrix_UB_21      -0.0156
_diffrn_orient_matrix_UB_22      0.0237
_diffrn_orient_matrix_UB_23      0.0639
_diffrn_orient_matrix_UB_31      0.0583
_diffrn_orient_matrix_UB_32      0.0101
_diffrn_orient_matrix_UB_33      0.0105
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0211
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.189
_diffrn_reflns_theta_min         1.878
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.094
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_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1328
_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^)+(0.1808P)^2^+6.5386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3589
_refine_ls_wR_factor_ref         0.3617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2366
_reflns_number_total             2443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05758_si_002.cif
_cod_data_source_block           mx3171
_cod_depositor_comments          'Adding full bibliography for 4124195.cif.'
_cod_original_cell_volume        3927(2)
_cod_database_code               4124195
_shelxl_version_number           2013-4
_diffrn_number_total             3119
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14)
;
_shelx_res_checksum              85073
_shelx_hkl_checksum              73486
_olex2_submission_special_instructions 'No special instructions were received'