(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) dihydrate
Baisya, Siddhartha S.; Roy, Parag S.; Acta Crystallographica Section E 69 (2013) m193–m194; doi:10.1107/S1600536813005898

data_2237642
_publ_section_title
;
 (2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-\k^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
 dihydrate
;
_journal_coeditor_code           HY2617
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m193
_journal_page_last               m194
_journal_paper_doi               10.1107/S1600536813005898
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ni (C8 H5 N5 O3) (C2 H8 N2) (C3 H4 N2)], 2H2 O'
_chemical_formula_moiety         'C13 H17 N9 Ni O3, 2(H2 O)'
_chemical_formula_sum            'C13 H21 N9 Ni O5'
_chemical_formula_weight         442.08
_chemical_name_systematic
;(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-\k^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
dihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.484(2)
_cell_length_b                   8.8741(15)
_cell_length_c                   29.959(5)
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.4
_cell_volume                     3584.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19640
_diffrn_reflns_theta_full        25.187
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.359
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0009057
_refine_ls_shift/su_mean         0.0000384
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.04P)^2^ + 3.53P], where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0908
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3521
_reflns_number_total             4231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2617.cif
_cod_data_source_block           I
_cod_original_cell_volume        3584.9(10)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               2237642
_cod_database_fobs_code          2237642