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_7202220
_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
'H16 O8 Gd, 3(C8 H5 N8), 0.5(H5 O2), 7(H2 O), 0.5(H3 O2)'
_chemical_formula_sum            'C24 H49 Gd N24 O17'
_chemical_formula_weight         1103.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.682(1)
_cell_angle_beta                 76.376(1)
_cell_angle_gamma                77.859(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9142(3)
_cell_length_b                   13.6521(5)
_cell_length_c                   16.9555(6)
_cell_measurement_reflns_used    10086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.42
_cell_volume                     2154.31(13)
_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 0.988
_diffrn_measured_fraction_theta_max 0.878
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12535
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.120
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+2.7181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                8664
_reflns_number_total             9214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807028h.txt
_cod_data_source_block           26015
_cod_database_code               7202220