Control over Interpenetration in Lanthanide-Organic Frameworks: Synthetic Strategy and Gas-Adsorption Properties
Haiyan He; Daqiang Yuan; Huiqing Ma; Daofeng Sun; Guoqing Zhang; Hong-Cai Zhou; Inorganic Chemistry 49 (2010) 7605–7607; doi:10.1021/ic100822s

data_4316395
_publ_section_title
;
 Control over Interpenetration in Lanthanide-Organic Frameworks: Synthetic
 Strategy and Gas-Adsorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7605
_journal_page_last               7607
_journal_paper_doi               10.1021/ic100822s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C30 H26 Er N2 O6'
_chemical_formula_sum            'C30 H26 Er N2 O6'
_chemical_formula_weight         677.79
_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                111.729(13)
_cell_angle_beta                 100.554(12)
_cell_angle_gamma                91.879(12)
_cell_formula_units_Z            2
_cell_length_a                   9.493(7)
_cell_length_b                   13.225(10)
_cell_length_c                   16.232(12)
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.367
_cell_measurement_theta_min      2.3355
_cell_volume                     1850(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7868
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                3507
_reflns_number_total             5357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100822s_si_002_5.cif
_cod_data_source_block           Complex5
_cod_database_code               4316395