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_4122217
_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
'C82 H82 N2 O4 P2 Pt S2, C32 H12 B F24, C6 H8 N, C2 H4 Cl2'
_chemical_formula_sum            'C122 H106 B Cl2 F24 N3 O4 P2 Pt S2'
_chemical_formula_weight         2536.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2013-08-27
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.777(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0542(7)
_cell_length_b                   18.7864(5)
_cell_length_c                   23.4577(7)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.30
_cell_volume                     11480.7(6)
_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
;
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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXD, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            167012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         1.336
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.7677.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       plate
_exptl_crystal_F_000             5144
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.744
_refine_diff_density_min         -3.120
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         33688
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+14.3049P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21475
_reflns_number_total             33688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja503506a_si_002.cif
_cod_data_source_block           n3026
_cod_depositor_comments
'Adding full bibliography for 4122216--4122218.cif.'
_cod_database_code               4122217
_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
 F11A, F12, F12A, F10, F10A, F11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F19, F19A, F21, F21A, F20, F20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F11A \\sim F12 \\sim F12A \\sim F10 \\sim F10A \\sim F11: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
F19 \\sim F19A \\sim F21 \\sim F21A \\sim F20 \\sim F20A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F21A)=Sof(F19A)=Sof(F20A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C27(H27A,H27B), C34(H34A,H34B), C41(H41A,
 H41B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C52(H52A,H52B),
 C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B), C59(H59A,H59B),
  C67(H67A,H67B), C68(H68A,H68B), C121(H12A,H12B), C122(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C26(H26), C29(H29),
  C30(H30), C31(H31), C36(H36), C38(H38), C43(H43), C44(H44), C45(H45),
 C62(H62), C63(H63), C65(H65), C66(H66), C70(H70), C71(H71), C72(H72), C73(H73),
  C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C90(H90),
 C92(H92), C94(H94), C98(H98), C100(H100), C102(H102), C106(H106), C108(H108),
 C110(H110), C114(H114), C116(H116), C118(H118), C83(H83), C84(H84), C85(H85),
 C86(H86), C87(H87)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C60(H60A,H60B,
 H60C), C88(H88A,H88B,H88C)
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.561
_shelx_hkl_checksum              48395
_shelxl_version_number           2012-9
_shelx_res_checksum              72135