(3,3'-{(1<i>E</i>,1'<i>E</i>)-1,1'-[Ethane-1,2-diylbis(azan-1-yl-1-ylidene-κ<i>N</i>)]bis(ethan-1-yl-1-ylidene)}dipyrazine 1-oxide-κ<i>N</i>^4^)bis(nitrato-κ<i>O</i>)nickel(II) monohydrate
Omer, Mohammed A. S.; Liu, Jia-Cheng; Acta Crystallographica Section E 69 (2013) m263–m264; doi:10.1107/S1600536813009355

data_2237884
_publ_section_title
;
 (3,3'-{(1<i>E</i>,1'<i>E</i>)-1,1'-[Ethane-1,2-diylbis(azan-1-yl-1-ylidene-\k<i>N</i>)]bis(ethan-1-yl-1-ylidene)}dipyrazine
 1-oxide-\k<i>N</i>^4^)bis(nitrato-\k<i>O</i>)nickel(II) monohydrate
;
_journal_coeditor_code           HY2621
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m263
_journal_page_last               m264
_journal_paper_doi               10.1107/S1600536813009355
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (N O3)2 (C14 H16 N6 O2)], H2 O'
_chemical_formula_moiety         'C14 H16 N8 Ni O8, H2 O'
_chemical_formula_sum            'C14 H18 N8 Ni O9'
_chemical_formula_weight         501.05
_chemical_name_systematic
;(3,3'-{(1<i>E</i>,1'<i>E</i>)-1,1'-[Ethane-1,2-diylbis(azan-1-yl-1-ylidene-\k<i>N</i>)]bis(ethan-1-yl-1-ylidene)}dipyrazine
1-oxide-\k<i>N</i>^4^)bis(nitrato-\k<i>O</i>)nickel(II) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.427(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.993(5)
_cell_length_b                   16.218(5)
_cell_length_c                   7.754(2)
_cell_measurement_reflns_used    2097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.51
_cell_volume                     1960.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6930
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.8241
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0282P)^2^+1.9388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                1515
_reflns_number_total             1828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2621.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237884
_cod_database_fobs_code          2237884