Poly[tetradecaaquatetrakis(μ~3~-1<i>H</i>-imidazole-4,5-dicarboxylato)tetra-μ~3~-sulfato-cobalt(II)hexagadolinium(III)]
Zhu, Li-Cai; Acta Crystallographica Section E 67 (2011) m1060–m1061; doi:10.1107/S1600536811026821

data_2231261
_publ_section_title
;
 Poly[tetradecaaquatetrakis(\m~3~-1<i>H</i>-imidazole-4,5-dicarboxylato)tetra-\m~3~-sulfato-cobalt(II)hexagadolinium(III)]
;
_journal_coeditor_code           PV2424
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1060
_journal_page_last               m1061
_journal_paper_doi               10.1107/S1600536811026821
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Gd6 (C5 H2 N2 O4)4 (S O4)6 (H2 O)14]'
_chemical_formula_moiety         'C20 H36 Co Gd6 N8 O54 S6'
_chemical_formula_sum            'C20 H36 Co Gd6 N8 O54 S6'
_chemical_formula_weight         2447.42
_chemical_name_systematic
;
Poly[tetradecaaquatetrakis(\m~3~-1<i>H</i>-imidazole-4,5-dicarboxylato)tetra-
\m~3~-sulfato-cobalt(II)hexagadolinium(III)]
;
_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                97.0370(10)
_cell_angle_beta                 94.3650(10)
_cell_angle_gamma                98.1580(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6246(4)
_cell_length_b                   9.4895(6)
_cell_length_c                   21.5242(14)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_cell_volume                     1323.28(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL in XP (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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6864
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    8.099
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1151
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.889
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0266P)^2^+0.2633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                4123
_reflns_number_total             4682
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2424.cif
_cod_data_source_block           I
_cod_database_code               2231261
_cod_database_fobs_code          2231261