Aqua(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)nickel(II) pyridine-2,6-dicarboxylic acid solvate tetrahydrate
Safaei-Ghomi, Javad; Aghabozorg, Hossein; Motyeian, Elham; Ghadermazi, Mohammad; Acta Crystallographica Section E 65 (2009) m2–m3; doi:10.1107/S1600536808039378

data_2220597
_publ_section_title
;
 Aqua(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)nickel(II)
 pyridine-2,6-dicarboxylic acid solvate tetrahydrate
;
_journal_coeditor_code           OM2263
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2
_journal_page_last               m3
_journal_paper_doi               10.1107/S1600536808039378
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C7 H3 N O4) (C12 H8 N2) (H2 O)], C7 H5 N O4, 4H2 O'
_chemical_formula_moiety         'C19 H13 N3 Ni O5, C7 H5 N O4, 4(H2 O)'
_chemical_formula_sum            'C26 H26 N4 Ni O13'
_chemical_formula_weight         661.22
_chemical_name_systematic
;
Aqua(1,10-phenanthroline)(pyridine-2,6-dicarboxylato)nickel(II)
pyridine-2,6-dicarboxylic acid solvate tetrahydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.527(2)
_cell_angle_beta                 81.252(2)
_cell_angle_gamma                76.131(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9454(7)
_cell_length_b                   11.3524(7)
_cell_length_c                   12.7687(10)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.68
_cell_measurement_theta_min      2.55
_cell_volume                     1354.00(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14769
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0343
_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^)+(0.04P)^2^+1.76P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                5910
_reflns_number_total             6485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2263.cif
_cod_data_source_block           I
_cod_database_code               2220597
_cod_database_fobs_code          2220597