Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN<sup>9</sup>)bis(4,4'-oxydibenzoato-κO)cobalt(II) dihydrate.
Atria, Ana María; Parada, José; Moreno, Yanko; Suárez, Sebastián; Baggio, Ricardo; Peña, Octavio; Acta crystallographica. Section C, Structural chemistry 74 (2018) 37–44; doi:10.1107/S2053229617016916

data_2311974
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of
 diaquabis(2,6-diamino-7H-purin-1-ium-\kN<sup>9</sup>)bis(4,4'-oxydibenzoato-\kO)cobalt(II)
 dihydrate.
;
_journal_coeditor_code           SK3675
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              37
_journal_page_last               44
_journal_paper_doi               10.1107/S2053229617016916
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co (C5 H7 N6)2 (C14 H8 O5)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C38 H34 Co N12 O12, 2(H2 O)'
_chemical_formula_sum            'C38 H38 Co N12 O14'
_chemical_formula_weight         945.73
_chemical_name_systematic
'Diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-\k<i>N</i>^9^)bis(4,4'-oxydibenzoato-\k<i>O</i>)cobalt(II) dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                73.757(2)
_cell_angle_beta                 88.232(2)
_cell_angle_gamma                83.876(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3560(9)
_cell_length_b                   11.5890(15)
_cell_length_c                   12.0655(15)
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.78
_cell_volume                     981.9(2)
_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
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8230
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.769
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.4856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                3861
_reflns_number_total             4207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3675sup1.cif
_cod_data_source_block           I
_cod_database_code               2311974
_shelx_hkl_checksum              42847
_shelx_res_checksum              18364