Helical Metallohost-Guest Complexes via Site-Selective Transmetalation of Homotrinuclear Complexes
Shigehisa Akine; Takanori Taniguchi; Tatsuya Nabeshima; Journal of the American Chemical Society 128 (2006) 15765–15774; doi:10.1021/ja0646702

data_4111162
_publ_contact_author_address
;
Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       nabesima@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4507
_publ_contact_author_name        'Tatsuya Nabeshima'
_publ_contact_author_phone       +81-29-853-4507
_publ_section_title
;
 Helical Metallohost-Guest Complexes via Site-Selective Transmetalation of
 Homotrinuclear Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15765
_journal_page_last               15774
_journal_paper_doi               10.1021/ja0646702
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         C38H48.50Cl3N4NdO19.25Zn2
_chemical_formula_sum            'C38 H48.5 Cl3 N4 Nd O19.25 Zn2'
_chemical_formula_weight         1250.64
_chemical_name_common            '[LZn2Nd(OAc)3] 3MeOH CHCl3 0.25H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                90.00
_cell_angle_beta                 121.9283(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.185(12)
_cell_length_b                   13.183(4)
_cell_length_c                   23.446(8)
_cell_measurement_reflns_used    28668
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      3.06
_cell_volume                     9230(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28668
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.6460
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5036
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8100
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+4.7925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                7068
_reflns_number_total             8100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0646702si20060630_083446.cif
_cod_data_source_block           LZn2Nd
_cod_original_formula_sum        'C38 H48.50 Cl3 N4 Nd O19.25 Zn2'
_cod_database_code               4111162