Porous Lanthanide-Organic Frameworks: Synthesis, Characterization, and Unprecedented Gas Adsorption Properties
Long Pan; Kristie M. Adams; Hayden E. Hernandez; Xiaotai Wang; Chong Zheng; Yoshiyuki Hattori; Katsumi Kaneko; Journal of the American Chemical Society 125 (2003) 3062–3067; doi:10.1021/ja028996w

data_4113540
_publ_contact_author_address
;    Department of Chemistry
     University of Colorado at Denver
     Campus Box 194
     P.O. Box 173364
     Denver, CO 80217-3364
     U.S.A.
;
_publ_contact_author_email       xwang@carbon.cudenver.edu
_publ_contact_author_fax         01(303)5564776
_publ_contact_author_name        'Dr. Xiaotai Wang'
_publ_contact_author_phone       01(303)5566711
_publ_section_title
;
 Porous Lanthanide-Organic Frameworks: Synthesis, Characterization, and
 Unprecedented Gas Adsorption Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3062
_journal_page_last               3067
_journal_paper_doi               10.1021/ja028996w
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C30 H30 Er2 O15'
_chemical_formula_weight         965.06
_chemical_name_systematic
; 
 Er2(C10H8O4)3 3H2O 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6200(2)
_cell_length_b                   9.97190(10)
_cell_length_c                   14.04530(10)
_cell_measurement_reflns_used    178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     3026.90(5)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD  PLATFORM'
_diffrn_measurement_method       '\w scans'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19328
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_T_max  0.977903
_exptl_absorpt_correction_T_min  0.668988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.378
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0000P)^2^+28.7287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                6164
_reflns_number_total             7172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028996wsi20030112_070722_2.cif
_cod_data_source_block           ErCompound
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4113540