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_7000885
_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 Ho4 N6 O32 '
_chemical_formula_sum            'C42 H28 Ho4 N6 O32'
_chemical_formula_weight         1788.42
_chemical_name_common            (Ho4(BPTCA)3(OH2)8)
_chemical_name_systematic
;
[Ho4(BPTCA)3(OH2)8]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             'Sun Aug 19 14:03:30 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.283(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.126(2)
_cell_length_b                   22.270(5)
_cell_length_c                   21.568(5)
_cell_measurement_reflns_used    12352
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     5618(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       13
_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            21062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    5.671
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         7.002
_refine_diff_density_min         -8.689
_refine_diff_density_rms         0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1206
_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^)+(0.0823P)^2^+1248.3945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2702
_refine_ls_wR_factor_ref         0.2918
_reflns_number_gt                3837
_reflns_number_total             4942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b816205k.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000885