Mechanically interlocked daisy-chain-like structures as multidimensional molecular muscles
Jia-Cheng Chang; Shin-Han Tseng; Chien-Chen Lai; Yi-Hung Liu; Shie-Ming Peng; Sheng-Hsien Chiu; Nature Chemistry 9 (2017) 128–134; doi:10.1038/nchem.2608

data_1551829
_publ_section_title
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 Mechanically interlocked daisy-chain-like structures as multidimensional
 molecular muscles
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_journal_name_full               'Nature Chemistry'
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1038/nchem.2608
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C124 H98 Cl4 F12 N10 O30 Zn2'
_chemical_formula_weight         2708.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   33.7737(7)
_cell_length_b                   19.1957(5)
_cell_length_c                   37.7788(7)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.1570
_cell_measurement_theta_min      3.2110
_cell_volume                     24030.7(9)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    OLEX2
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            37856
_diffrn_reflns_point_group_measured_fraction_full 0.633
_diffrn_reflns_point_group_measured_fraction_max 0.632
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         3.125
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       plate
_exptl_crystal_F_000             8328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
; 
 Flack x determined using 2280 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2398
_refine_ls_number_reflns         27705
_refine_ls_number_restraints     1066
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2593
_reflns_Friedel_coverage         0.246
_reflns_Friedel_fraction_full    0.260
_reflns_Friedel_fraction_max     0.258
_reflns_number_gt                14604
_reflns_number_total             27705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2608-s5.cif
_cod_data_source_block           ic17351_sq
_cod_depositor_comments
;

2022-09-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C372 H294 Cl12 F36 N30 O90 Zn6'
_cod_original_formula_weight         8125.97
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1551829
_shelx_res_checksum              49911
_shelx_hkl_checksum              22434
_shelx_fab_checksum              73311