A polymeric cobalt(II) complex derived from citric acid (H~4~cit) and 2,6-diaminopurine (dap): {[Co~4~(cit)~2~(dap)~4~(H~2~O)~4~]·6.35H~2~O}~<i>n~</i>
Atria, Ana María; Parada, José; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 212–215; doi:10.1107/S0108270113002230

data_2018817
_publ_section_title
;
 A polymeric cobalt(II) complex derived from citric acid (H~4~cit) and
 2,6-diaminopurine (dap):
 {[Co~4~(cit)~2~(dap)~4~(H~2~O)~4~]&#x00B7;6.35H~2~O}~<i>n~</i>
;
_journal_coeditor_code           FN3122
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              212
_journal_page_last               215
_journal_paper_doi               10.1107/S0108270113002230
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Co4 (C6 H4 O7)2 (C5 H6 N6)4 (H2 O)4], 6.35H2 O'
_chemical_formula_moiety         'C32 H40 Co4 N24 O18, 6.35(H2 O)'
_chemical_formula_sum            'C32 H52.68 Co4 N24 O24.35'
_chemical_formula_weight         1398.78
_chemical_name_systematic
;
Poly[[tetraaquadi-\m~4~-citrato-tetrakis(2,6-diaminopurine)tetracobalt(II)]
6.35-hydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.687(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.548(2)
_cell_length_b                   18.669(4)
_cell_length_c                   24.795(6)
_cell_measurement_reflns_used    10568
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.89
_cell_volume                     4877.3(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20231
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0000P)^2^+43.9582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4889
_reflns_number_total             5466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3122.cif
_cod_data_source_block           I
_cod_original_cell_volume        4877.5(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018817
_cod_database_fobs_code          2018817