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_7206825
_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            'C86 H95 La2 N2 O17 S6'
_chemical_formula_weight         1898.82
_chemical_name_systematic
;
?
;
_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                 92.699(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.036(3)
_cell_length_b                   34.721(6)
_cell_length_c                   23.393(5)
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      39.894
_cell_measurement_theta_min      4.602
_cell_volume                     10576(4)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44869
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.9093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3884
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_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         1.279
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         15049
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                8223
_reflns_number_total             15049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05839h.txt
_cod_data_source_block           p1
_cod_original_cell_volume        10576(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206825