<i>catena</i>-Poly[[[bis[aquanickel(II)]bis(μ-pyridine-2,6-dicarboxylato <i>N</i>-oxide)]-μ-1,2-di-4-pyridylethane] tetrahydrate]
Yang, Ming-Hua; Acta Crystallographica Section E 64 (2008) m1358–; doi:10.1107/S1600536808031619

data_2219823
_publ_section_title
;
 <i>catena</i>-Poly[[[bis[aquanickel(II)]bis(\m-pyridine-2,6-dicarboxylato
 <i>N</i>-oxide)]-\m-1,2-di-4-pyridylethane] tetrahydrate]
;
_journal_coeditor_code           CV2458
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1358
_journal_paper_doi               10.1107/S1600536808031619
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni2 (C7 H3 N O5)2 (C12 H12 N2) (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C26 H22 N4 Ni2 O12, 4(H2 O)'
_chemical_formula_sum            'C26 H30 N4 Ni2 O16'
_chemical_formula_weight         771.96
_chemical_name_systematic
;
catena-Poly[[[bis[aquanickel(II)]bis(\m-pyridine-2,6-dicarboxylato
N-oxide)]-\m-1,2-di-4-pyridylethane] 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.727(2)
_cell_angle_beta                 104.282(2)
_cell_angle_gamma                100.255(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2803(16)
_cell_length_b                   10.3542(15)
_cell_length_c                   11.1326(16)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.14
_cell_volume                     804.4(2)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4146
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0269P)^2^+0.19P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                2180
_reflns_number_total             2850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2458.cif
_cod_data_source_block           I
_cod_database_code               2219823
_cod_database_fobs_code          2219823