A gadolinium-based metal‒organic framework, poly[[tris(μ~4~-benzene-1,4-dicarboxylato)bis(μ~2~-<i>N</i>,<i>N</i>-diethylformamide)digadolinium(III)] monohydrate]
Poulsen, Rasmus D.; Overgaard, Jacob; Chevallier, Marie-Agnes; Clausen, Henrik F.; Iversen, Bo B.; Acta Crystallographica Section E 61 (2005) m1337–m1339; doi:10.1107/S1600536805018271

data_2206225
_publ_section_title
;A gadolinium-based metal--organic framework,
 poly[[tris(\m~4~-benzene-1,4-dicarboxylato)bis(\m~2~-<i>N</i>,<i>N</i>-diethylformamide)digadolinium(III)]
 monohydrate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1337
_journal_page_last               m1339
_journal_paper_doi               10.1107/S1600536805018271
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Gd2 (C8 H4 O4)3 (C5 H11 N O)2] , H2 O'
_chemical_formula_moiety         'C34 H34 Gd2 N2 O14 , H2 O1'
_chemical_formula_sum            'C34 H36 Gd2 N2 O15'
_chemical_formula_weight         1025.13
_chemical_name_systematic
;
poly[[tris(\m~4~-benzene-1,4-dicarboxylato)bis(\m~2~-
N,N-diethylformamide)digadolinium(III)] monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0582(5)
_cell_length_b                   11.4381(3)
_cell_length_c                   18.6791(4)
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.4
_cell_measurement_theta_min      2.8
_cell_volume                     3652.45(16)
_computing_cell_refinement       SAINT-Plus
_computing_data_collection       'Please provide missing details'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material
'enCIFer (version 1.1; 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 83.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD-based'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61459
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        39.50
_diffrn_reflns_theta_max         43.014
_diffrn_reflns_theta_min         2.142
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.589
_refine_diff_density_min         -0.963
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         11366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0284P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                9378
_reflns_number_total             11366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6399.cif
_cod_data_source_block           I
_cod_original_cell_volume        3652.44(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206225
_cod_database_fobs_code          2206225