Poly[[piperazine-1,4-dium [diaquatetrakis(μ-sulfanediyldiacetato)dicerate(III)]] trihydrate]
Ghadermazi, Mohammad; Olmstead, Marilyn M.; Rostami, Shahideh; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 67 (2011) m291–m292; doi:10.1107/S1600536811002923

data_2229537
_publ_section_title
;
 Poly[[piperazine-1,4-dium
 [diaquatetrakis(\m-sulfanediyldiacetato)dicerate(III)]] trihydrate]
;
_journal_coeditor_code           WM2442
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m291
_journal_page_last               m292
_journal_paper_doi               10.1107/S1600536811002923
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C4 H12 N2) [Ce2 (C4 H4 O4 S)4 (H2 O)2], 3H2 O'
_chemical_formula_moiety
'C4 H12 N2 2+, C16 H20 Ce2 O18 S4 2-, 3(H2 O)'
_chemical_formula_sum            'C20 H38 Ce2 N2 O21 S4'
_chemical_formula_weight         1051.00
_chemical_name_common            '[pipH~2~][Ce(tda)~2~(H~2~O)]~2~.3H~2~O'
_chemical_name_systematic
;
Poly[[piperazine-1,4-dium
[diaquatetrakis(\m-sulfanediyldiacetato)dicerate(III)]] trihydrate]
;
_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                96.693(4)
_cell_angle_beta                 104.646(3)
_cell_angle_gamma                101.192(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4361(7)
_cell_length_b                   11.1135(12)
_cell_length_c                   12.5627(14)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.7
_cell_volume                     839.76(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11816
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0319P)^2^+0.9355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                4433
_reflns_number_total             4482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2442.cif
_cod_data_source_block           I
_cod_database_code               2229537
_cod_database_fobs_code          2229537