Poly[tetradecaaquatetrakis(μ~3~-imidazole-4,5-dicarboxylato)hexa-μ~3~-sulfato-cobalt(II)hexasamarium(III)]
Zhu, Li-Cai; Zhu, Si-Ming; Acta Crystallographica Section E 67 (2011) m1166–m1167; doi:10.1107/S1600536811030169

data_2231247
_publ_section_title
;
 Poly[tetradecaaquatetrakis(\m~3~-imidazole-4,5-dicarboxylato)hexa-\m~3~-sulfato-cobalt(II)hexasamarium(III)]
;
_journal_coeditor_code           OM2450
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1166
_journal_page_last               m1167
_journal_paper_doi               10.1107/S1600536811030169
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Sm6 (C5 H2 N2 O4)4 (S O4)6 (H2 O)14]'
_chemical_formula_moiety         'C20 H36 Co N8 O54 S6 Sm6'
_chemical_formula_sum            'C20 H36 Co N8 O54 S6 Sm6'
_chemical_formula_weight         2406.08
_chemical_name_systematic
;
Poly[tetradecaaquatetrakis(\m~3~-imidazole-4,5-dicarboxylato)hexa-\m~3~-
sulfato-cobalt(II)hexasamarium(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                97.068(2)
_cell_angle_beta                 94.391(2)
_cell_angle_gamma                98.006(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6395(10)
_cell_length_b                   9.5090(14)
_cell_length_c                   21.619(3)
_cell_measurement_reflns_used    2636
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.18
_cell_volume                     1335.2(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6967
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    7.172
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1139
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0293P)^2^+2.3668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                3971
_reflns_number_total             4716
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2450.cif
_cod_data_source_block           I
_cod_database_code               2231247
_cod_database_fobs_code          2231247