Piperazine-1,4-diium bis(hexahydroxidoheptaoxidohexaborato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')cobaltate(II) hexahydrate
Jamai, Nabil; Rzaigui, Mohamed; Toumi, Samah Akriche; Acta Crystallographica Section E 70 (2014) m167–m168; doi:10.1107/S1600536814007090

data_2239298
_publ_section_title
;
 Piperazine-1,4-diium
 bis(hexahydroxidoheptaoxidohexaborato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')cobaltate(II)
 hexahydrate
;
_journal_coeditor_code           HB7207
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m167
_journal_page_last               m168
_journal_paper_doi               10.1107/S1600536814007090
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C4 H12 N2) [Co (H6 B6 O13)2], 6H2 O'
_chemical_formula_moiety         'B12 Co H12 O26, C4 H12 N2, 6(H2 O)'
_chemical_formula_sum            'C4 H36 B12 Co N2 O32'
_chemical_formula_weight         813.00
_chemical_name_systematic
'Piperazine-1,4-diium bis(hexahydroxidoheptaoxidohexaborato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')cobaltate(II) hexahydrate'
_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                65.98(2)
_cell_angle_beta                 74.20(3)
_cell_angle_gamma                69.03(5)
_cell_formula_units_Z            1
_cell_length_a                   8.226(3)
_cell_length_b                   10.157(2)
_cell_length_c                   11.298(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     796.2(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            9895
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.421
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0924P)^2^+0.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                6118
_reflns_number_total             7785
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb7207sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        796.2(4)
_cod_database_code               2239298
_cod_database_fobs_code          2239298