Poly[diaquabis(μ~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato-κ^4^<i>N</i>^3^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)bis(μ~2~-1<i>H</i>,3<i>H</i>-benzimidazolium-5,6-dicarboxylato-κ^3^<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)digadolinium(III)]
Huang, Jie-Xuan; Wu, Yi-Yi; Huang, Chun-De; Lian, Qing-Yang; Zeng, Rong-Hua; Acta Crystallographica Section E 65 (2009) m1566–m1567; doi:10.1107/S1600536809046819

data_2224299
_publ_section_title
Poly[diaquabis(\m~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato-\k^4^<i>N</i>^3^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)bis(\m~2~-1<i>H</i>,3<i>H</i>-benzimidazolium-5,6-dicarboxylato-\k^3^<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)digadolinium(III)]
_journal_coeditor_code           HY2247
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1566
_journal_page_last               m1567
_journal_paper_doi               10.1107/S1600536809046819
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Gd2 (C9 H4 N2 O4)2 (C9 H5 N2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H22 Gd2 N8 O18'
_chemical_formula_sum            'C36 H22 Gd2 N8 O18'
_chemical_formula_weight         1169.12
_chemical_name_systematic
;
Poly[diaquabis(\m~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato-
\k^4^<i>N</i>^3^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)bis(\m~2~-
1<i>H</i>,3<i>H</i>-benzimidazolium-5,6-dicarboxylato-
\k^3^<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7856(11)
_cell_length_b                   12.7745(7)
_cell_length_c                   15.4776(9)
_cell_measurement_reflns_used    7234
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.59
_cell_volume                     3532.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24827
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.824
_exptl_absorpt_correction_T_max  0.5006
_exptl_absorpt_correction_T_min  0.4482
_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             2264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+3.3986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                5929
_reflns_number_total             6338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2247.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3532.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224299
_cod_database_fobs_code          2224299