Poly[[aquabis(μ-benzene-1,3-dicarboxylato)bis(μ-3-carboxybenzoato)digadolinium(III)] monohydrate]
Ji-Lin Lu; Da-Shun Zhang; Bei-Ping Liu; Acta Crystallographica Section E 62 (2006) m1760–m1762; doi:10.1107/S160053680602513X

data_2209873
_publ_section_title
;Poly[[aquabis(\m-benzene-1,3-dicarboxylato)bis(\m-3-carboxybenzoato)digadolinium(III)]
 monohydrate]
;
_journal_coeditor_code           HK2062
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1760
_journal_page_last               m1762
_journal_paper_doi               10.1107/S160053680602513X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Gd2 (C8 H4 O4)2 (C8 H5 O4)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C32 H20 Gd2 O17, H2 O'
_chemical_formula_sum            'C32 H22 Gd2 O18'
_chemical_formula_weight         1009.00
_chemical_name_systematic
;poly[[aquabis(benzene-1,3-dicarboxylato)bis(3-carboxybenzoato)digadolinium(III)]
monohydrate],
 [Gd~2~(C~8~H~4~O~4~)~2~(C~8~H~5~O~4~)~2~(H~2~O)].H~2~O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.438(2)
_cell_length_b                   13.811(3)
_cell_length_c                   21.254(4)
_cell_measurement_reflns_used    26821
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.00
_cell_volume                     3049.3(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S IP area-detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28964
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.403
_exptl_absorpt_correction_T_max  0.6173
_exptl_absorpt_correction_T_min  0.3034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.959
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                6489
_reflns_number_total             6991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209873
_cod_database_fobs_code          2209873