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_4122218
_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 O4 P2 Pt S2, 2(C24 H20 B)'
_chemical_formula_sum            'C128 H122 B2 O4 P2 Pt S2'
_chemical_formula_weight         2067.02
_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     dual
_audit_creation_date             2012-09-19
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                100.622(4)
_cell_angle_beta                 90.163(4)
_cell_angle_gamma                102.731(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7771(5)
_cell_length_b                   13.4792(6)
_cell_length_c                   35.3060(18)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.26
_cell_measurement_theta_min      3.42
_cell_volume                     5823.5(5)
_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
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.09
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_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  0.0784
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32992
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        59.020
_diffrn_reflns_theta_max         59.02
_diffrn_reflns_theta_min         1.27
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8402.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.763
_refine_diff_density_min         -3.248
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         15995
_refine_ls_number_restraints     1372
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+82.6882P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11576
_reflns_number_total             15995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja503506a_si_002.cif
_cod_data_source_block           n2166
_cod_depositor_comments
'Adding full bibliography for 4122216--4122218.cif.'
_cod_database_code               4122218
_diffrn_reflns_sigmai/neti       0.1071
_refinement_special_details
;
Chemically equivalent C-O, C-C and 1,3 C-C distances were restrained to be equal 
(SADI).  Atoms C3 and C74A were refined with isotropic restraints on anisotropic
displacement paramters (ISOR).  

The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied globally. 
(Acta Cryst. A68 (2012) 448-451)
;
_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 = 1070.8 Ang^3^ [18.4%]
Total electron count / cell = 218.8
;
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.514
_shelx_hkl_checksum              95973
_shelxl_version_number           2012-4
_shelx_res_checksum              45620