Triggering autocatalytic reaction by host-guest interactions.
Sashuk, Volodymyr; Butkiewicz, Helena; Fiałkowski, Marcin; Danylyuk, Oksana; Chemical communications (Cambridge, England) 52 (2016) 4191–4194; doi:10.1039/c5cc10063a

data_7118756
_publ_section_title
;
 Triggering autocatalytic reaction by host-guest interactions.
;
_journal_issue                   22
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'Chemical communications (Cambridge, England)'
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_journal_page_last               4194
_journal_paper_doi               10.1039/c5cc10063a
_journal_volume                  52
_journal_year                    2016
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;
 ?
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_symmetry_space_group_name_Hall  'P 2yb'
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;
2015-12-07 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      71.50
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_cell_volume                     2471.10(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
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_diffrn_reflns_av_R_equivalents  0.0220
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.220
_diffrn_reflns_theta_min         4.474
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 1796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.26(12)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6810
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+1.0990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6735
_reflns_number_total             6810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc10063a2.cif
_cod_data_source_block           q6_ph_2015
_cod_depositor_comments
'Adding full bibliography for 7118753--7118756.cif.'
_cod_original_formula_sum        'C42 H42 N24 O21.50'
_cod_database_code               7118756
_shelxl_version_number           2013-3
_shelx_res_checksum              49210
_shelx_hkl_checksum              85057