Poly[[tetraaquabis(μ~3~-imidazole-4,5-dicarboxylato)tetrakis(μ~2~-imidazole-4,5-dicarboxylato)tricobalt(II)dilutetium(III)] dihydrate]
Zhu, Li-Cai; Acta Crystallographica Section E 67 (2011) m1681–m1682; doi:10.1107/S1600536811045764

data_2232889
_publ_section_title
;
 Poly[[tetraaquabis(\m~3~-imidazole-4,5-dicarboxylato)tetrakis(\m~2~-imidazole-4,5-dicarboxylato)tricobalt(II)dilutetium(III)]
 dihydrate]
;
_journal_coeditor_code           PV2457
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1681
_journal_page_last               m1682
_journal_paper_doi               10.1107/S1600536811045764
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co3 Lu2 (C5 H2 N2 O4)6 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C30 H20 Co3 Lu2 N12 O28, 2(H2 O)'
_chemical_formula_sum            'C30 H24 Co3 Lu2 N12 O30'
_chemical_formula_weight         1559.34
_chemical_name_systematic
;
Poly[[tetraaquabis(\m~3~-imidazole-4,5-dicarboxylato)tetrakis(\m~2~-
imidazole-4,5-dicarboxylato)tricobalt(II)dilutetium(III)] dihydrate]
;
_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                95.5150(10)
_cell_angle_beta                 96.7860(10)
_cell_angle_gamma                97.1950(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0332(6)
_cell_length_b                   8.3468(7)
_cell_length_c                   17.8510(15)
_cell_measurement_reflns_used    2416
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.31
_cell_volume                     1025.84(15)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5351
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.083
_exptl_absorpt_correction_T_max  0.402
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             751
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0315P)^2^+1.6377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                3280
_reflns_number_total             3642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2457.cif
_cod_data_source_block           I
_cod_database_code               2232889
_cod_database_fobs_code          2232889