A Metal-Centered Hydrophobic Pocket Recognizing Pyridine over Piperidine
Ki-Hyun Kim; Rita Song; Kwan Mook Kim; Journal of the American Chemical Society 125 (2003) 7170–7171; doi:10.1021/ja035126l

data_4113828
_publ_section_title
;
 A Metal-Centered Hydrophobic Pocket Recognizing Pyridine over Piperidine
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7170
_journal_page_last               7171
_journal_paper_doi               10.1021/ja035126l
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C72 H105 Cu2 F12 N10 O30.5 Pt4 S12'
_chemical_formula_weight         3118.82
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(12)
_cell_angle_beta                 108.475(18)
_cell_angle_gamma                90.000(17)
_cell_formula_units_Z            4
_cell_length_a                   34.419(9)
_cell_length_b                   15.989(3)
_cell_length_c                   26.712(4)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12542
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.551
_exptl_absorpt_correction_T_max  0.4342
_exptl_absorpt_correction_T_min  0.2633
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             6084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         12201
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                4980
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035126lsi20030423_020442.cif
_cod_data_source_block           3
_cod_original_cell_volume        13942(5)
_cod_original_formula_sum        'C72 H105 Cu2 F12 N10 O30.50 Pt4 S12'
_cod_database_code               4113828