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_4510680
_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            'C69 H77 N7 O17 Sm2'
_chemical_formula_weight         1577.08
_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                82.674(2)
_cell_angle_beta                 84.972(2)
_cell_angle_gamma                87.645(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2400(13)
_cell_length_b                   12.2825(15)
_cell_length_c                   12.5391(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1709.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8351
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8425
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4911
_reflns_number_total             5985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400531j_si_002.cif
_cod_data_source_block           p8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510680