A Zinc(II)-Included Hemicryptophane: Facile Synthesis, Characterization, and Catalytic Activity
Yoshimasa Makita; Kazuya Sugimoto; Kenta Furuyoshi; Keisuke Ikeda; Shin-ichi Fujiwara; Tsutomu Shin-ike; Akiya Ogawa; Inorganic Chemistry 49 (2010) 7220–7222; doi:10.1021/ic100725j

data_4316235
_publ_contact_author_email       makita@cc.osaka-dent.ac.jp
_publ_contact_author_fax         +81-72-864-3162
_publ_contact_author_name        'Yoshimasa Makita'
_publ_contact_author_phone       +81-72-864-3162
_publ_section_title
;
 A Zinc(II)-Included Hemicryptophane: Facile Synthesis, Characterization,
 and Catalytic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7220
_journal_page_last               7222
_journal_paper_doi               10.1021/ic100725j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C51 H54 N4 O6, 3(C2 H3 N), 2(H2 O) '
_chemical_formula_sum            'C57 H67 N7 O8'
_chemical_formula_weight         978.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2010-06-21
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.8142(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.8289(3)
_cell_length_b                   18.2279(3)
_cell_length_c                   17.9070(3)
_cell_measurement_reflns_used    32047
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     5160.43(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.035
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42053
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9409
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.9343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                7838
_reflns_number_total             9409
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100725j_si_003.cif
_cod_data_source_block           '_No1_3'
_cod_original_cell_volume        5160.45(16)
_cod_original_formula_sum        'C57 H67 N7 O8 '
_cod_database_code               4316235