Poly[[tetraaqua(μ~4~-imidazole-4,5-dicarboxylato)(μ~3~-imidazole-4,5-dicarboxylato)-μ~3~-sulfato-μ~2~-sulfato-cobalt(II)dierbium(III)] monohydrate]
Sun, Feng; Acta Crystallographica Section E 66 (2010) m1615–m1616; doi:10.1107/S1600536810047203

data_2228525
_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)dierbium(III)]
 monohydrate]
;
_journal_coeditor_code           PV2354
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1615
_journal_page_last               m1616
_journal_paper_doi               10.1107/S1600536810047203
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co Er2 (C5 H2 N2 O4)2 (S O4)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C10 H12 Co Er2 N4 O20 S2, H2 O'
_chemical_formula_sum            'C10 H14 Co Er2 N4 O21 S2'
_chemical_formula_weight         983.84
_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)dierbium(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                92.9550(10)
_cell_angle_beta                 97.0540(10)
_cell_angle_gamma                108.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0512(5)
_cell_length_b                   10.6827(6)
_cell_length_c                   12.8945(8)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.40
_cell_volume                     1167.17(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_molecular_graphics    '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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.115
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0283P)^2^+1.9400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                3820
_reflns_number_total             4123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2354.cif
_cod_data_source_block           I
_cod_database_code               2228525
_cod_database_fobs_code          2228525