Two polymeric structures with a benzene-1,2,4,5-tetracarboxylate ligand acting in μ~2~- and μ~4~-bridging modes
Atria, Ana María; Corsini, Gino; González, Lissette; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 65 (2009) m241–m245; doi:10.1107/S0108270109019490

data_2017169
_publ_section_title
;
 Two polymeric structures with a benzene-1,2,4,5-tetracarboxylate
 ligand acting in \m~2~- and \m~4~-bridging modes
;
_journal_coeditor_code           EM3027
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m241
_journal_page_last               m245
_journal_paper_doi               10.1107/S0108270109019490
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C3 H4 N2)2 (H2 O)4] [Ni (C10 H2 O8) (C3 H4 N2)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety
'C6 H16 N4 Ni O4 2+, C16 H14 N4 Ni O10 2-, 4H2 O'
_chemical_formula_sum            'C22 H38 N8 Ni2 O18'
_chemical_formula_weight         820.02
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaquabis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II)]
[[diaquabis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II)]-
\m-benzene-1,2,4,5-tetracarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
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           SHELXL97
_cell_angle_alpha                73.224(3)
_cell_angle_beta                 74.613(2)
_cell_angle_gamma                71.287(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6399(12)
_cell_length_b                   10.7925(17)
_cell_length_c                   11.4616(19)
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.67
_cell_volume                     841.3(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.897
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2759
_reflns_number_total             3650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3027.cif
_cod_data_source_block           I
_cod_database_code               2017169
_cod_database_fobs_code          2017169