(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) dihydrate
Baisya, Siddhartha S.; Roy, Parag S.; Acta Crystallographica Section E 69 (2013) m99–m100; doi:10.1107/S160053681300069X

data_2237339
_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^)aqua(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 dihydrate
;
_journal_coeditor_code           HY2612
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m99
_journal_page_last               m100
_journal_paper_doi               10.1107/S160053681300069X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C8 H5 N5 O3) (C2 H8 N2) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C10 H15 N7 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C10 H19 N7 Ni O6'
_chemical_formula_weight         392.01
_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^)aqua(ethane-1,2-diamine-
\k^2^<i>N</i>,<i>N</i>')nickel(II) dihydrate
;
_space_group_IT_number           14
_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     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.294(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.406(4)
_cell_length_b                   14.323(5)
_cell_length_c                   10.450(4)
_cell_measurement_reflns_used    8393
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      1.96
_cell_volume                     1554.9(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 0.982
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8393
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         28.191
_diffrn_reflns_theta_min         1.960
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0004498
_refine_ls_shift/su_mean         0.0000164
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.09P)^2^ + 1.95P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1348
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                2760
_reflns_number_total             3488
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2612.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H19 N7 Ni1 O6'
_cod_database_code               2237339
_cod_database_fobs_code          2237339