An Eu-based metal‒organic framework: poly[[tris(μ~4~-benzene-1,4-dicarboxylato)bis(μ~2~-<i>N</i>,<i>N</i>-diethylformamide)dieuropium(III)] 0.7-hydrate]
Clausen, Henrik F.; Overgaard, Jacob; Poulsen, Rasmus D.; Morgenroth, Wolfgang; Iversen, Bo B.; Acta Crystallographica Section E 62 (2006) m3333–m3335; doi:10.1107/S1600536806047143

data_2211502
_publ_section_title
;An Eu-based metal--organic framework:
 poly[[tris(\m~4~-benzene-1,4-dicarboxylato)bis(\m~2~-<i>N</i>,<i>N</i>-diethylformamide)dieuropium(III)]
 0.7-hydrate]
;
_journal_coeditor_code           LH2226
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3333
_journal_page_last               m3335
_journal_paper_doi               10.1107/S1600536806047143
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Eu2 (C8 H4 O4)3 (C5 H11 N O)2], 0.7H2 O'
_chemical_formula_moiety         'C17 H17 Eu N O7, 0.35 H2O'
_chemical_formula_sum            'C17 H17.7 Eu N O7.35'
_chemical_formula_weight         505.08
_chemical_name_systematic
;
poly[[tris(\m~4~-benzene-1,4-dicarboxylato)bis(\m~2~-N,N-
diethylformamide)dieuropium(III)] 0.7-hydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.010(7)
_cell_length_b                   11.478(7)
_cell_length_c                   18.743(12)
_cell_measurement_reflns_used    57266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.83
_cell_measurement_theta_min      1.73
_cell_volume                     3665(4)
_computing_cell_refinement       XDS2004
_computing_data_collection       'program (reference)?'
_computing_data_reduction        'XDS2004 (Kabsch, 1993)'
_computing_molecular_graphics    'XSHELL (Version 4.02)'
_computing_publication_material
'enCIFer (Version 1.2; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.65
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Huber four-circle'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  'double crystal Si 111 monochr'
_diffrn_radiation_source         'D3, Hasylab, Hamburg'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.55000
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            424451
_diffrn_reflns_reduction_process
;
Scaled and merged with XSCALE
W.J. Kabsch, (1993) J. Appl. Cryst. 26, 795-800
;
_diffrn_reflns_theta_full        38.81
_diffrn_reflns_theta_max         38.81
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectuangular
_exptl_crystal_F_000             1982
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         3.467
_refine_diff_density_min         -3.257
_refine_ls_extinction_coef       0.00453(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         22159
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+7.3908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                19344
_reflns_number_total             22159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh2226.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211502
_cod_database_fobs_code          2211502