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_4512428
_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            'C90 H100 B3 La N10 O22'
_chemical_formula_weight         1845.13
_space_group_crystal_system      triclinic
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_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-2013
_cell_angle_alpha                85.26(3)
_cell_angle_beta                 74.40(3)
_cell_angle_gamma                68.06(3)
_cell_formula_units_Z            2
_cell_length_a                   14.596(3)
_cell_length_b                   18.269(4)
_cell_length_c                   19.118(4)
_cell_measurement_reflns_used    20172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.860
_cell_measurement_theta_min      1.533
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_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Ortep-3 for Windows'
_computing_publication_material  Yadokari-XG
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    SIR-2011
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.715
_diffrn_measurement_device_type  'MarMosaic225 (Rayonix)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.715
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42219
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.715
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.860
_diffrn_reflns_theta_min         1.533
_diffrn_source                   'SPring-8 BL26B2 beamline'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.05
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_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         21449
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0810P)^2^+1.1957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20172
_reflns_number_total             21449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5014686_si_003.cif
_cod_data_source_block           TB-La
_cod_depositor_comments
'Adding full bibliography for 4512428--4512434.cif.'
_cod_original_cell_volume        4553.4(19)
_cod_database_code               4512428
_shelxl_version_number           2013-4
_shelx_res_checksum              95358
_shelx_hkl_checksum              17245