Porous Lanthanide‒Organic Frameworks: Control over Interpenetration, Gas Adsorption, and Catalyst Properties
He, Haiyan; Ma, Huiqing; Sun, Di; Zhang, Liangliang; Wang, Rongming; Sun, Daofeng; Crystal Growth & Design 13 (2013) 3154–; doi:10.1021/cg400531j

data_4510674
_publ_section_title
;
 Porous Lanthanide--Organic Frameworks: Control over Interpenetration, Gas
 Adsorption, and Catalyst Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3154
_journal_paper_doi               10.1021/cg400531j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C15 H15 N O8 Tm'
_chemical_formula_weight         506.21
_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                65.4370(10)
_cell_angle_beta                 71.666(2)
_cell_angle_gamma                78.421(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6514(9)
_cell_length_b                   10.1531(11)
_cell_length_c                   11.1703(12)
_cell_measurement_temperature    293(2)
_cell_volume                     844.31(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.297
_exptl_absorpt_correction_T_max  0.7776
_exptl_absorpt_correction_T_min  0.5038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+2.9184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2772
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400531j_si_002.cif
_cod_data_source_block           p2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510674