Three 3D Lanthanide‒Organic Frameworks Based on Novel Flexible Multicarboxylates: From ssa to rtl Topologies
Dai, Fangna; Sun, Di; Sun, Daofeng; Crystal Growth & Design 11 (2011) 5670–; doi:10.1021/cg201210p

data_4501400
_publ_section_title
;
 Three 3D Lanthanide--Organic Frameworks Based on Novel Flexible
 Multicarboxylates: From ssa to rtl Topologies
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5670
_journal_paper_doi               10.1021/cg201210p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C30 H32 N O7 S2 Tm'
_chemical_formula_weight         751.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 119.318(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0246(18)
_cell_length_b                   23.061(4)
_cell_length_c                   16.967(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3078.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.063
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.6565
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                4299
_reflns_number_total             5428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201210p_si_001.cif
_cod_data_source_block           p3
_cod_database_code               4501400