[2]Catenanes Displaying Switchable Gin-Trap-Like Motion.
Tsai, Chi-You; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Cheng, Richard P.; Chiu, Sheng-Hsien; The Journal of organic chemistry 83 (2018) 5619–5628; doi:10.1021/acs.joc.8b00601

data_4034790
_publ_section_title
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 [2]Catenanes Displaying Switchable Gin-Trap-Like Motion.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5619
_journal_page_last               5628
_journal_paper_doi               10.1021/acs.joc.8b00601
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C58 H62 F8 N2 O8'
_chemical_formula_weight         1067.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                89.804(4)
_cell_angle_beta                 72.121(4)
_cell_angle_gamma                87.944(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5540(6)
_cell_length_b                   13.1199(7)
_cell_length_c                   16.8258(8)
_cell_measurement_reflns_used    7443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.0260
_cell_measurement_theta_min      3.6890
_cell_volume                     2635.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_sigmaI/netI    0.0438
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.599
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.7232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                7382
_reflns_number_total             9587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b00601_si_002.cif
_cod_data_source_block           ic18253
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4034790