Sequence-Dependent Guest Release Triggered by Orthogonal Chemical Signals.
Castilla, Ana M.; Ronson, Tanya K.; Nitschke, Jonathan R.; Journal of the American Chemical Society 138 (2016) 2342–2351; doi:10.1021/jacs.5b13016

data_4124913
_publ_section_title
;
 Sequence-Dependent Guest Release Triggered by Orthogonal Chemical
 Signals.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2342
_journal_page_last               2351
_journal_paper_doi               10.1021/jacs.5b13016
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C180 H144 N24 Zn4, 8(C2 F6 N O4 S2), 2(C2 H3 N)'
_chemical_formula_sum            'C200 H150 F48 N34 O32 S16 Zn4'
_chemical_formula_weight         5227.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.78(3)
_cell_angle_beta                 85.57(3)
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_cell_length_b                   30.452(6)
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_cell_measurement_reflns_used    244894
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      1.00
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_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
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_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_laue_measured_fraction_full 0.914
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            111783
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        20.800
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.210
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4890
_refine_ls_number_reflns         48050
_refine_ls_number_restraints     4137
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.1183
_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^)+(0.2000P)^2^+60.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3162
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                30702
_reflns_number_total             48050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b13016_si_002.cif
_cod_data_source_block           jn1307_sq_d
_cod_depositor_comments
'Adding full bibliography for 4124912--4124914.cif.'
_cod_original_cell_volume        25116(9)
_cod_database_code               4124913
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-2
_shelx_res_checksum              62350
_shelx_hkl_checksum              74191