Poly[[diaquabis(2,2'-bipyridine)bis(μ~3~-5-hydroxyisophthalato)(μ~2~-5-hydroxyisophthalato)digadolinium(III)] trihydrate]
Zhang, Yan-Lin; Acta Crystallographica Section E 67 (2011) m1368–m1369; doi:10.1107/S1600536811035999

data_2232101
_publ_section_title
;
 Poly[[diaquabis(2,2'-bipyridine)bis(\m~3~-5-hydroxyisophthalato)(\m~2~-5-hydroxyisophthalato)digadolinium(III)]
 trihydrate]
;
_journal_coeditor_code           XU5312
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1368
_journal_page_last               m1369
_journal_paper_doi               10.1107/S1600536811035999
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Gd2 (C8 H4 O5)3 (C10 H8 N2)2 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C44 H38 Gd2 N4 O20'
_chemical_formula_sum            'C44 H38 Gd2 N4 O20'
_chemical_formula_weight         1257.28
_chemical_name_systematic
;
Poly[[diaquabis(2,2'-bipyridine)bis(\m~3~-5-hydroxyisophthalato)(\m~2~-
5-hydroxyisophthalato)digadolinium(III)] trihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.0080(10)
_cell_angle_beta                 103.2040(10)
_cell_angle_gamma                106.6480(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4196(13)
_cell_length_b                   12.0357(14)
_cell_length_c                   17.886(2)
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.35
_cell_volume                     2283.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11916
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8089
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0268P)^2^+4.4136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                6783
_reflns_number_total             8089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5312.cif
_cod_data_source_block           I
_cod_original_cell_volume        2283.8(5)
_cod_database_code               2232101
_cod_database_fobs_code          2232101