Formation of Lanthanide(III)-Containing Metallosupramolecular Arrays Induced by Tris(spiroborate) Twin Bowl
Danjo, Hiroshi; Nakagawa, Toshi; Katagiri, Kosuke; Kawahata, Masatoshi; Yoshigai, Seiki; Miyazawa, Toshifumi; Yamaguchi, Kentaro; Crystal Growth & Design 15 (2015) 384–; doi:10.1021/cg5014686

data_4512429
_publ_section_title
;
 Formation of Lanthanide(III)-Containing Metallosupramolecular Arrays
 Induced by Tris(spiroborate) Twin Bowl
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              384
_journal_paper_doi               10.1021/cg5014686
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C94.24 H109.89 B3 N11.41 O23.41 Yb'
_chemical_formula_weight         1982.56
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                75.4380(10)
_cell_angle_beta                 77.5750(10)
_cell_angle_gamma                66.1860(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7773(9)
_cell_length_b                   15.2028(9)
_cell_length_c                   23.9870(14)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.48
_cell_volume                     4732.2(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  Yadokari-XG
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23769
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.256
_diffrn_reflns_theta_min         1.519
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2055
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.084
_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     1290
_refine_ls_number_reflns         18150
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+3.1177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15605
_reflns_number_total             18150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5014686_si_007.cif
_cod_data_source_block           TB-Yb
_cod_depositor_comments
'Adding full bibliography for 4512428--4512434.cif.'
_cod_database_code               4512429
_shelxl_version_number           2014-3
_shelx_res_checksum              63568
_shelx_hkl_checksum              71375