Poly[[tetraaqua(μ~4~-imidazole-4,5-dicarboxylato)(μ~3~-imidazole-4,5-dicarboxylato)-μ~3~-sulfato-μ~2~-sulfato-cobalt(II)digadolinium(III)] monohydrate]
Zhu, Li-Cai; Acta Crystallographica Section E 67 (2011) m1741–m1742; doi:10.1107/S160053681104726X

data_2232767
_publ_section_title
;
 Poly[[tetraaqua(\m~4~-imidazole-4,5-dicarboxylato)(\m~3~-imidazole-4,5-dicarboxylato)-\m~3~-sulfato-\m~2~-sulfato-cobalt(II)digadolinium(III)]
 monohydrate]
;
_journal_coeditor_code           HP2018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1741
_journal_page_last               m1742
_journal_paper_doi               10.1107/S160053681104726X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co Gd2 (C5 H2 N2 O4)2 (S O4)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C10 H12 Co Gd2 N4 O20 S2, H2 O'
_chemical_formula_sum            'C10 H14 Co Gd2 N4 O21 S2'
_chemical_formula_weight         963.82
_chemical_name_systematic
;
Poly[[tetraaqua(\m~4~-imidazole-4,5-dicarboxylato)(\m~3~-imidazole-4,5-
dicarboxylato)-\m~3~-sulfato-\m~2~-sulfato-cobalt(II)digadolinium(III)]
monohydrate]
;
_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                93.1190(10)
_cell_angle_beta                 96.4160(10)
_cell_angle_gamma                108.8400(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0916(5)
_cell_length_b                   10.7714(6)
_cell_length_c                   12.9736(7)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.39
_cell_volume                     1189.35(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6174
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.484
_exptl_absorpt_correction_T_max  0.378
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.812
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0292P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                3790
_reflns_number_total             4208
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2018.cif
_cod_data_source_block           I
_cod_database_code               2232767
_cod_database_fobs_code          2232767