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_2017191
_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 (C10 H2 O8) (C5 H14 N2)4 (H2 O)2] , 2C H4 O , 4H2 O'
_chemical_formula_moiety         'C30 H62 N8 Ni2 O10 , 2C H4 O , 4H2 O'
_chemical_formula_sum            'C32 H78 N8 Ni2 O16'
_chemical_formula_weight         948.44
_chemical_name_systematic
;
(\m-benzene-1,2,4,5-tetracarboxylato-
\k^2^<i>O</i>^1^:<i>O</i>^4^)bis[aquabis(2,2-methylpropane-1,3-diamine-
\k^2^<i>N</i>,<i>N</i>')nickel(II)]
methanol disolvate tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.662(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6492(10)
_cell_length_b                   20.914(2)
_cell_length_c                   11.3422(11)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.00
_cell_volume                     2378.8(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.929
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19918
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.6703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3837
_reflns_number_total             5385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P 21/c '
_cod_database_code               2017191
_cod_database_fobs_code          2017191