Poly[piperazinium(2+) [hexaaquabis(μ~3~-benzene-1,3,5-tricarboxylato)dinickel(II)] dihydrate]
Han, Jin-Yu; Wei, Wen-Ying; Acta Crystallographica Section E 61 (2005) m2242–m2243; doi:10.1107/S160053680503182X

data_2207263
_publ_section_title
;
 Poly[piperazinium(2+)
 [hexaaquabis(\m~3~-benzene-1,3,5-tricarboxylato)dinickel(II)]
 dihydrate]
;
_journal_coeditor_code           IS6125
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2242
_journal_page_last               m2243
_journal_paper_doi               10.1107/S160053680503182X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'(C4 H12 N2) [Ni2 (C9 H3 O6)2 (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C22 H30 N2 Ni2 O18, 2H2 O'
_chemical_formula_sum            'C22 H34 N2 Ni2 O20'
_chemical_formula_weight         763.93
_chemical_name_systematic
;
Poly[piperazinium(2+) [hexaaquabis(\m~3~-benzene-1,3,5-
tricarboxylato)dinickel(II)] dihydrate]
;
_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
_cell_angle_alpha                110.553(4)
_cell_angle_beta                 91.344(5)
_cell_angle_gamma                102.424(5)
_cell_formula_units_Z            1
_cell_length_a                   7.136(3)
_cell_length_b                   10.515(4)
_cell_length_c                   10.517(4)
_cell_measurement_reflns_used    1723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.37
_cell_volume                     717.4(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3896
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Pale-Green
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       Block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0444P)^2^+0.4741P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2068
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6125.cif
_cod_data_source_block           I
_cod_database_code               2207263
_cod_database_fobs_code          2207263