Cooperatively enhanced ion pair binding with a hybrid receptor.
Mäkelä, Toni; Kalenius, Elina; Rissanen, Kari; Inorganic chemistry 54 (2015) 9154–9165; doi:10.1021/acs.inorgchem.5b01577

data_4346493
_publ_section_title
;
 Cooperatively enhanced ion pair binding with a hybrid receptor.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9154
_journal_page_last               9165
_journal_paper_doi               10.1021/acs.inorgchem.5b01577
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C30 H34 K N6 O12, C2 H3 O2'
_chemical_formula_sum            'C32 H37 K N6 O14'
_chemical_formula_weight         768.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-10
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Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
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_cell_length_a                   20.1842(6)
_cell_length_b                   25.0010(6)
_cell_length_c                   14.7416(4)
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.4850
_cell_measurement_theta_min      3.6890
_cell_volume                     6990.6(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
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  1 omega  -73.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8676   77.0000   60.0000 108

  2 omega -138.00  -81.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -94.0000  150.0000 57

  3 omega -121.00  -82.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -94.0000   60.0000 39

  4 omega   47.00   99.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 52

  5 omega   36.00   88.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 52

  6 omega  109.00  177.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  -90.0000 68

  7 omega   36.00   91.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 55

  8 omega   91.00  178.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 87

  9 omega   84.00  168.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   90.0000 84
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_31      0.0430913000
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_diffrn_orient_matrix_UB_33      0.0005249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11057
_diffrn_reflns_point_group_measured_fraction_full 0.969
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.742
_diffrn_reflns_theta_min         3.695
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_T_max  0.923
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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_exptl_crystal_colour            yellow
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_exptl_crystal_recrystallization_method
'Diffusion of diethyl ether acetone solution'
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0482
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_refine_ls_shift/su_max          0.001
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+2.7893P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           R1-KAcO
_cod_database_code               4346493
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C32 H37 N6 O14 K1'
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C3(H3A), C4(H4A), C6(H6), C7(H7), C14(H14),
 C13(H13), C11(H11), C10(H10), C17(H17), C20(H20)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
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_olex2_submission_special_instructions 'No special instructions were received'