Diaquabis(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)nickel(II)
Shang, Run-Ling; Liu, Fu-Ying; Du, Lin; Li, Xiu-Bing; Sun, Bai-Wang; Acta Crystallographica Section E 63 (2007) m190–m192; doi:10.1107/S1600536806053116

data_2211819
_publ_section_title
Diaquabis(5-methylpyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)nickel(II)
_journal_coeditor_code           GK2045
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m190
_journal_page_last               m192
_journal_paper_doi               10.1107/S1600536806053116
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C6 H5 N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H14 N4 Ni O6'
_chemical_formula_sum            'C12 H14 N4 Ni O6'
_chemical_formula_weight         368.96
_chemical_name_systematic
;
Diaquabis(5-methylpyrazine-2-carboxylato-k^2^N^1^,O)nickel(II)
;
_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           SHELXL-97
_cell_angle_alpha                104.38(3)
_cell_angle_beta                 90.60(3)
_cell_angle_gamma                109.44(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1464(10)
_cell_length_b                   6.4218(13)
_cell_length_c                   12.142(2)
_cell_measurement_reflns_used    2363
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.74
_cell_volume                     364.64(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2363
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             190
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.355
_refine_ls_extinction_coef       0.042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.2144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1525
_reflns_number_total             1617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2045.cif
_cod_data_source_block           I
_cod_database_code               2211819
_cod_database_fobs_code          2211819