Reaction vessel- and concentration-induced supramolecular isomerism in layered lanthanide-organic frameworks
Cui, Peipei; Dou, Jianmin; Sun, Di; Dai, Fangna; Wang, Suna; Sun, Daofeng; Wu, Qingyin; CrystEngComm 13 (2011) 6968–; doi:10.1039/c1ce05839h

data_7206827
_publ_section_title
;
 Reaction vessel- and concentration-induced supramolecular isomerism in
 layered lanthanide-organic frameworks
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6968
_journal_paper_doi               10.1039/c1ce05839h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C96 H122 La2 N6 O22 S6'
_chemical_formula_weight         2182.18
_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                113.754(2)
_cell_angle_beta                 109.044(2)
_cell_angle_gamma                90.263(2)
_cell_formula_units_Z            1
_cell_length_a                   12.668(2)
_cell_length_b                   14.585(3)
_cell_length_c                   17.323(3)
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.641
_cell_measurement_theta_min      4.931
_cell_volume                     2734.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT+ (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Disordered, independent solvent molecules
were eliminated from the refinement
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13].
;
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                8192
_reflns_number_total             9506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05839h.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206827