Two isomorphous transition metal complexes containing a protonated diaminopurine ligand: diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-κ<i>N</i>^9^)bis(homophthalato-κ<i>O</i>)nickel(II) tetrahydrate and the cobalt(II) analogue
Atria, Ana María; Corsini, Gino; Herrera, Natalia; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m169–m172; doi:10.1107/S0108270111014521

data_2018063
_publ_section_title
;
 Two isomorphous transition metal complexes containing a protonated
 diaminopurine ligand:
 diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-\k<i>N</i>^9^)bis(homophthalato-\k<i>O</i>)nickel(II)
 tetrahydrate and the cobalt(II) analogue
;
_journal_coeditor_code           GD3385
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m169
_journal_page_last               m172
_journal_paper_doi               10.1107/S0108270111014521
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C9 H6 O4)2 (C5 H7 N6)2 (H2 O)2] , 4H2 O'
_chemical_formula_moiety         'C28 H30 N12 Ni O10, 4(H2 O)'
_chemical_formula_sum            'C28 H38 N12 Ni O14'
_chemical_formula_weight         825.41
_chemical_name_common
;
diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-\k<i>N</i>^9^)bis(homophthalato-
\k<i>O</i>)nickel(II) tetrahydrate
;
_chemical_name_systematic
;
diaquabis(2,6-diamino-7<i>H</i>-purin-1-ium-\k<i>N</i>^9^)bis[2-(2-
carboxylatophenyl)acetato-\k<i>O</i>]nickel(II) tetrahydrate
;
_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           SHELXL97
_cell_angle_alpha                107.082(5)
_cell_angle_beta                 90.384(6)
_cell_angle_gamma                118.537(5)
_cell_formula_units_Z            1
_cell_length_a                   9.655(4)
_cell_length_b                   10.017(4)
_cell_length_c                   10.680(4)
_cell_measurement_reflns_used    6856
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.44
_cell_volume                     854.0(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (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 0.990
_diffrn_measured_fraction_theta_max 0.904
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6856
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.1283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3299
_reflns_number_total             3607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3385.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               2018063
_cod_database_fobs_code          2018063