Solvent-driven selective π-cation templating in dynamic assembly of interlocked molecules
Pun, Andrew B.; Gagnon, Kevin J.; Klivansky, Liana M.; Teat, Simon J.; Li, Zhan-Ting; Liu, Yi; Org. Chem. Front. 1 (2014) 167–; doi:10.1039/C3QO00074E

data_1556402
_publ_section_title
;
 Solvent-driven selective \p-cation templating in dynamic assembly of
 interlocked molecules
;
_journal_issue                   2
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              167
_journal_paper_doi               10.1039/C3QO00074E
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C94.2 H108.4 F36 N14.1 O13.8 P6'
_chemical_formula_weight         2528.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.611(3)
_cell_angle_gamma                90
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_cell_length_a                   13.9167(6)
_cell_length_b                   25.8857(9)
_cell_length_c                   30.7364(11)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.35
_cell_volume                     10999.0(7)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2013/5 beta'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64898
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.620
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_diffrn_reflns_theta_min         1.821
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.279
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_exptl_absorpt_correction_T_min  0.868
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_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       needle
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_refine_ls_R_factor_gt           0.1088
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1647P)^2^+54.5788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2863
_refine_ls_wR_factor_ref         0.3083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9639
_reflns_number_total             12715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3qo00074e.txt
_cod_data_source_block           ap_3_101
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 21/n'
_cod_original_formula_sum        'C94.20 H108.40 F36 N14.10 O13.80 P6'
_cod_database_code               1556402
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
_shelx_res_checksum              351
_shelx_hkl_checksum              13857