Novel dense organic‒lanthanide hybrid architectures: syntheses, structures and magnetic properties
Bai, Zheng-Shuai; Xu, Jing; Okamura, Taka-aki; Chen, Man-Sheng; Sun, Wei-Yin; Ueyama, Norikazu; Dalton Transactions  (2009) 2528–2539; doi:10.1039/b816205k

data_7000886
_publ_section_title
;
 Novel dense organic--lanthanide hybrid architectures: syntheses,
 structures and magnetic properties
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2528
_journal_page_last               2539
_journal_paper_doi               10.1039/b816205k
_journal_year                    2009
_chemical_formula_moiety         'C42 H28 N6 O32 Tb4 '
_chemical_formula_sum            'C42 H28 N6 O32 Tb4'
_chemical_formula_weight         1764.38
_chemical_name_systematic
;
[Tb4(BPTCA)3(OH2)8]
;
_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                 105.325(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.130(4)
_cell_length_b                   22.320(7)
_cell_length_c                   21.819(9)
_cell_measurement_reflns_used    11328
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5697(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    5.003
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.370
_refine_diff_density_min         -4.776
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+318.3914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2480
_reflns_number_gt                3727
_reflns_number_total             5015
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b816205k.txt
_cod_data_source_block           4-sq
_cod_original_cell_volume        5697(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000886