Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7<i>H</i>-purin-7-ido-κ<i>N</i><sup>7</sup>)cobalt(II).
El Hamdani, Hicham; El Amane, Mohammed; Duhayon, Carine; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1302–1304; doi:10.1107/S2056989017011379

data_2311402
_publ_section_title
;
 Crystal structure of
 tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7<i>H</i>-purin-7-ido-\k<i>N</i><sup>7</sup>)cobalt(II).
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_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1302
_journal_page_last               1304
_journal_paper_doi               10.1107/S2056989017011379
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co (C7 H7 N4 O2)2 (H2 O)4]'
_chemical_formula_moiety         'C14 H22 Co1 N8 O8'
_chemical_formula_sum            'C14 H22 Co N8 O8'
_chemical_formula_weight         489.31
_chemical_name_systematic
Tetraaquabis(1,3-dimethyl-2,6-dioxo-7<i>H</i>-purin-7-ido-\k<i>N</i>^7^)cobalt(II)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 104.9744(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6304(3)
_cell_length_b                   13.1897(6)
_cell_length_c                   9.6670(4)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    175
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     939.87(7)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2001).
;
_computing_data_reduction
;
APEX2 (Bruker, 2006)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            41453
_diffrn_reflns_theta_full        25.428
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         2.672
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO/SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.0003458
_refine_ls_shift/su_mean         0.0000378
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights
 W = 1.0 or 1./4Fsq
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0236
_refine_ls_wR_factor_gt          0.0230
_refine_ls_wR_factor_ref         0.0229
_reflns_number_gt                1704
_reflns_number_total             1736
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            wm5408sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C14 H22 Co1 N8 O8'
_cod_database_code               2311402