A new class of 3-D porous framework: [Ln(H2O)n]3+ ions act as pillars between π-stacked and H-bonded sheets of (m-BDTH)− organic anions in [Ln(H2O)n](m-BDTH)3·9(H2O) (Ln = Pr, n = 9; Ln = Gd, n = 8)
Kostakis, George E.; Abbas, Ghulam; Anson, Christopher E.; Powell, Annie K.; CrystEngComm 10 (2008) 1117–; doi:10.1039/b807028h

data_7202219
_publ_section_title
;
 A new class of 3-D porous framework: [Ln(H2O)n]3+ ions act as pillars
 between \p-stacked and H-bonded sheets of (m-BDTH)&#x2212; organic
 anions in [Ln(H2O)n](m-BDTH)3&#x00B7;9(H2O) (Ln = Pr, n = 9; Ln = Gd,
 n = 8)
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1117
_journal_paper_doi               10.1039/b807028h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'H18 O9 Pr, 3(C8 H5 N8), 9(H2 O)'
_chemical_formula_sum            'C24 H51 N24 O18 Pr'
_chemical_formula_weight         1104.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.545(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8788(6)
_cell_length_b                   19.6459(12)
_cell_length_c                   22.7918(14)
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.26
_cell_volume                     4333.9(5)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9675
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                7241
_reflns_number_total             9675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807028h.txt
_cod_data_source_block           26025
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7202219