Poly[aquabis(μ~4~-benzene-1,2-dicarboxylato)(μ~3~-benzene-1,2-dicarboxylato)digadolinium(III)]
Ze-Rong Meng; Quan-Zheng Zhang; Xiao-Yuan Wu; Li-Juan Chen; Can-Zhong Lu; Acta Crystallographica Section E 62 (2006) m1033–m1035; doi:10.1107/S1600536806011433

data_2208886
_publ_section_title
Poly[aquabis(\m~4~-benzene-1,2-dicarboxylato)(\m~3~-benzene-1,2-dicarboxylato)digadolinium(III)]
_journal_coeditor_code           HB2010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1033
_journal_page_last               m1035
_journal_paper_doi               10.1107/S1600536806011433
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Gd2 (C8 H4 O4)3 (H2 O)'
_chemical_formula_moiety         'C24 H14 Gd2 O13'
_chemical_formula_sum            'C24 H14 Gd2 O13'
_chemical_formula_weight         824.85
_chemical_name_common            '[Gd~2~(BDC)~3~H~2~O]~n~ '
_chemical_name_systematic
;
Poly[aquabis(\m~4~-benzene-1,2-dicarboxylato)(\m~3~-benzene-1,2-
dicarboxylato)digadolinium(III)]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.048(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9786(5)
_cell_length_b                   26.4255(15)
_cell_length_c                   11.6508(8)
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     2348.5(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'PROG (ref, date)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 14.631
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17823
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.673
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.328
_refine_diff_density_min         -2.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0428
_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^)+(0.063P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4551
_reflns_number_total             5352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208886
_cod_database_fobs_code          2208886