A multi-state, allosterically-regulated molecular receptor with switchable selectivity.
Mendez-Arroyo, Jose; Barroso-Flores, Joaquín; Lifschitz, Alejo M.; Sarjeant, Amy A.; Stern, Charlotte L.; Mirkin, Chad A.; Journal of the American Chemical Society 136 (2014) 10340–10348; doi:10.1021/ja503506a

data_4122216
_publ_section_title
;
 A multi-state, allosterically-regulated molecular receptor with
 switchable selectivity.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10340
_journal_page_last               10348
_journal_paper_doi               10.1021/ja503506a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
' C80 H82 Cl O4 P2 Pt S2, C32 H12 B F24, C5 H5 N O, 0.5(C2 H4 Cl2) '
_chemical_formula_sum            'C118 H101 B Cl2 F24 N O5 P2 Pt S2'
_chemical_formula_weight         2471.85
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2013-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                66.5680(18)
_cell_angle_beta                 79.589(2)
_cell_angle_gamma                89.848(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8914(4)
_cell_length_b                   23.6070(6)
_cell_length_c                   24.1102(7)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.081
_cell_measurement_theta_min      4.140
_cell_volume                     5577.7(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.06
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.871
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41588
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.70
_diffrn_reflns_theta_min         2.23
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    4.229
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.6921.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       needle
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.642
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.318
_refine_diff_density_min         -1.988
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         17572
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+43.5498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14922
_reflns_number_total             17572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja503506a_si_002.cif
_cod_data_source_block           n3150
_cod_depositor_comments
'Adding full bibliography for 4122216--4122218.cif.'
_cod_database_code               4122216
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.172
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F3, F2A, F2, F1A, F1, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F3 \\sim F2A \\sim F2 \\sim F1A \\sim F1 \\sim F3A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B),
  C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C55(H55A,
 H55B), C56(H56A,H56B), C118(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C17(H17), C18(H18),
 C19(H19), C24(H24), C26(H26), C31(H31), C32(H32), C33(H33), C50(H50), C51(H51),
  C53(H53), C54(H54), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C87(H87), C89(H89), C91(H91),
  C95(H95), C97(H97), C99(H99), C103(H103), C105(H105), C107(H107), C111(H111),
 C113(H113), C115(H115)
5.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C)
;
_smtbx_masks_special_details
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 339.1 Ang^3^ [6.1%]
Total electron count / cell = 21.7
;
_shelx_res_checksum              62659
_shelx_hkl_checksum              39104