Unusual Robust Luminescent Porous Frameworks Self-Assembled from Lanthanide Ions and 2,2‘-Bipyridine-4,4‘-dicarboxylate
Wu, Jing-Yun; Yeh, Tzu-Tang; Wen, Yuh-Sheng; Twu, Jen; Lu, Kuang-Lieh; Crystal Growth & Design 6 (2006) 467–; doi:10.1021/cg050393j

data_4504648
_publ_section_title
;
 Unusual Robust Luminescent Porous Frameworks Self-Assembled from
 Lanthanide Ions and 2,2&#x2018;-Bipyridine-4,4&#x2018;-dicarboxylate
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              467
_journal_paper_doi               10.1021/cg050393j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C36 H26 N6 O16 Sm2'
_chemical_formula_weight         1099.33
_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                95.16(3)
_cell_angle_beta                 103.38(3)
_cell_angle_gamma                100.60(3)
_cell_formula_units_Z            2
_cell_length_a                   11.368(2)
_cell_length_b                   12.223(2)
_cell_length_c                   14.362(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1889.9(7)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7008
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00082(13)
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0380P)^2^+0.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                5271
_reflns_number_total             6642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050393jsi20050808_100251.cif
_cod_data_source_block           compound_1_i5855
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1890.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504648