Light-Triggered Crystallization of a Molecular Host-Guest Complex
Guido H. Clever; Shohei Tashiro; Mitsuhiko Shionoya; Journal of the American Chemical Society 132 (2010) 9973–9975; doi:10.1021/ja103620z

data_4102696
_publ_contact_author_address
;
Department of Chemistry
The University of Tokyo
Graduate School of Science
7-3-1, Hongo
Bunkyo-ku
Tokyo
113-0033
;
_publ_contact_author_email       ' shionoya@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' 81-3-5841-8061 '
_publ_contact_author_name        ' Prof Mitsuhiko Shionoya '
_publ_contact_author_phone       ' 81-3-5841-8061 '
_publ_section_title
;
 Light-Triggered Crystallization of a Molecular Host-Guest Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9973
_journal_page_last               9975
_journal_paper_doi               10.1021/ja103620z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C160 H96 F24 N16 O20 Pd2, 2(C12 H8 N2 O6 S2), 10(C2 H3 N), 2(H2 O) '
_chemical_formula_sum            'C204 H146 F24 N30 O34 Pd2 S4'
_chemical_formula_weight         4358.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2010-02-25
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                74.075(3)
_cell_angle_beta                 89.790(4)
_cell_angle_gamma                71.856(3)
_cell_formula_units_Z            1
_cell_length_a                   17.158(2)
_cell_length_b                   18.8062(18)
_cell_length_c                   20.0326(19)
_cell_measurement_reflns_used    13673
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      3.0
_cell_volume                     5883.2(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.211
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37255
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         16625
_refine_ls_R_factor_gt           0.1794
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4945
_reflns_number_gt                5719
_reflns_number_total             16625
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja103620z_si_002.cif
_cod_data_source_block           '_081118'
_cod_original_formula_sum        'C204 H146 F24 N30 O34 Pd2 S4 '
_cod_database_code               4102696