Homopiperazine-1,4-diium bis[hexaaquacobalt(II)] trisulfate
Sahbani, Thameur; Smirani Sta, Wajda; S. Al-Deyab, Salem; Rzaigui, Mohamed; Acta Crystallographica Section E 67 (2011) m1079–; doi:10.1107/S1600536811027012

data_2231061
_publ_section_title
;
 Homopiperazine-1,4-diium bis[hexaaquacobalt(II)] trisulfate
;
_journal_coeditor_code           DN2704
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1079
_journal_paper_doi               10.1107/S1600536811027012
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H14 N2) [Co (H2 O)6]2 (S O4)3'
_chemical_formula_moiety         'C5 H14 N2 2+, 2(Co H12 O6 2+), 3(O4 S 2-)'
_chemical_formula_sum            'C5 H38 Co2 N2 O24 S3'
_chemical_formula_weight         724.41
_chemical_name_systematic
;
Homopiperazine-1,4-diium bis[hexaaquacobalt(II)] trisulfate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.109(2)
_cell_length_b                   11.730(3)
_cell_length_c                   16.696(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     2647.3(11)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'Non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            16044
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         12932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1751
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                6008
_reflns_number_total             12932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2704.cif
_cod_data_source_block           I
_cod_original_cell_volume        2647.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231061
_cod_database_fobs_code          2231061