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_7206826
_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            'C78 H84 La2 O17 S6'
_chemical_formula_weight         1763.63
_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                113.8630(10)
_cell_angle_beta                 96.3080(10)
_cell_angle_gamma                92.6770(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8233(5)
_cell_length_b                   13.2039(7)
_cell_length_c                   15.9391(8)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      52.168
_cell_measurement_theta_min      5.121
_cell_volume                     1869.74(17)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                5493
_reflns_number_total             6479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05839h.txt
_cod_data_source_block           p2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206826