Tetraaquabis(2,6-diamine-7<i>H</i>-purine-κ<i>N</i>^9^)cobalt(II) benzene-1,2,4,5-tetracarboxylate tetrahydrate
Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m275–m278; doi:10.1107/S0108270111020488

data_2018171
_publ_section_title
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 Tetraaquabis(2,6-diamine-7<i>H</i>-purine-\k<i>N</i>^9^)cobalt(II)
 benzene-1,2,4,5-tetracarboxylate tetrahydrate
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_journal_coeditor_code           BM3106
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m275
_journal_page_last               m278
_journal_paper_doi               10.1107/S0108270111020488
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C5 H7 N6)2 (H2 O)4] C10 H2 O8 , 4H2 O'
_chemical_formula_moiety         'C10 H22 Co N12 O4 4+,  C10 H2 O8 4-, 4(H2 O)'
_chemical_formula_sum            'C20 H32 Co N12 O16'
_chemical_formula_weight         755.51
_chemical_name_systematic
;
Tetraaquabis(2,6-diamine-7<i>H</i>-purine-\k<i>N</i>^9^)cobalt(II)
benzene-1,2,4,5-tetracarboxylate 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                91.0260(10)
_cell_angle_beta                 94.7320(10)
_cell_angle_gamma                92.7940(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5730(3)
_cell_length_b                   11.9386(4)
_cell_length_c                   15.6694(6)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      1.30
_cell_volume                     1409.84(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22822
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0585P)^2^+0.4507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                5525
_reflns_number_total             6235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3106.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               2018171
_cod_database_fobs_code          2018171