Diaqua(pyridine-2,6-dicarboxylato)nickel(II)
Liu, Ying; Dou, Jian-Min; Wang, Daqi; Zhang, Xian-Xi; Zhou, Lei; Acta Crystallographica Section E 62 (2006) m2208–m2209; doi:10.1107/S1600536806032119

data_2210099
_publ_section_title
;
 Diaqua(pyridine-2,6-dicarboxylato)nickel(II)
;
_journal_coeditor_code           BI2056
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2208
_journal_page_last               m2209
_journal_paper_doi               10.1107/S1600536806032119
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C7 H3 N O4) (H2 O)2]'
_chemical_formula_moiety         'C7 H7 N Ni O6'
_chemical_formula_sum            'C7 H7 N Ni O6'
_chemical_formula_weight         259.85
_chemical_name_systematic
;
Diaqua(pyridine-2,6-dicarboxylato)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                81.103(2)
_cell_angle_beta                 85.720(2)
_cell_angle_gamma                83.333(2)
_cell_formula_units_Z            2
_cell_length_a                   4.7042(4)
_cell_length_b                   8.9656(7)
_cell_length_c                   10.3228(8)
_cell_measurement_reflns_used    1846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.00
_cell_volume                     426.51(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2247
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.744
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0709P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                1328
_reflns_number_total             1507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2056.cif
_cod_data_source_block           I
_cod_database_code               2210099
_cod_database_fobs_code          2210099