Two polymeric nickel(II) complexes with aromatic benzene-1,2,4,5-tetracarboxylate and pyridine-2,5-dicarboxylate linkers
Atria, Ana María; Corsini, Gino; González, Lissette; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 65 (2009) m250–m254; doi:10.1107/S0108270109021404

data_2017192
_publ_section_title
;
 Two polymeric nickel(II) complexes with aromatic
 benzene-1,2,4,5-tetracarboxylate and pyridine-2,5-dicarboxylate
 linkers
;
_journal_coeditor_code           LN3133
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m250
_journal_page_last               m254
_journal_paper_doi               10.1107/S0108270109021404
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 (C7 H3 N O4)2 (C5 H14 N2)3] , 8H2 O'
_chemical_formula_moiety         'C29 H48 N8 Ni2 O8 , 8H2 O'
_chemical_formula_sum            'C29 H64 N8 Ni2 O16'
_chemical_formula_weight         898.30
_chemical_name_systematic
;
<i>catena</i>-poly[[[bis(2,2-methylpropane-1,3-amine-
\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-pyridine-2,5-dicarboxylato-
\k^3^O^5^:N,O^2^-[(2,2-methylpropane-1,3-amine-
\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-pyridine-2,5-dicarboxylato-
\k^3^N,O^2^:O^5^]octahydrate]
;
_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           SHELXL97
_cell_angle_alpha                105.25(3)
_cell_angle_beta                 98.02(2)
_cell_angle_gamma                111.25(3)
_cell_formula_units_Z            2
_cell_length_a                   12.269(3)
_cell_length_b                   13.622(3)
_cell_length_c                   15.171(4)
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      1.90
_cell_volume                     2200.8(12)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker SMART? CCD 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  0.038
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            light_green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9619
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1169P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                6322
_reflns_number_total             9619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3133.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017192
_cod_database_fobs_code          2017192