Tris(piperazine-1,4-diium) bis[hexachloridoindate(III)] tetrahydrate
Bouacida, Sofiane; Belhouas, Ratiba; Fantazi, Boubakeur; Boudaren, Chaouki; Roisnel, Thierry; Acta Crystallographica Section E 67 (2011) m400–m401; doi:10.1107/S1600536811007355

data_2229796
_publ_section_title
;
 Tris(piperazine-1,4-diium) bis[hexachloridoindate(III)] tetrahydrate
;
_journal_coeditor_code           PV2386
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m400
_journal_page_last               m401
_journal_paper_doi               10.1107/S1600536811007355
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C4 H12 N2)3 [In Cl6]2, 4H2 O'
_chemical_formula_moiety         '3(C4 H12 N2 2+), 2(Cl6 In 3-), 4(H2 O)'
_chemical_formula_structural     '3(C4 H12 N2), 2(In Cl6), 4(H2 O)'
_chemical_formula_sum            'C12 H44 Cl12 In2 N6 O4'
_chemical_formula_weight         991.57
_chemical_name_systematic
;
Tris(piperazine-1,4-diium) bis[hexachloridoindate(III)] tetrahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                89.7800(10)
_cell_angle_beta                 89.6340(10)
_cell_angle_gamma                73.087(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9267(3)
_cell_length_b                   10.0940(3)
_cell_length_c                   11.8265(5)
_cell_measurement_reflns_used    3980
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     905.31(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and DIAMOND (Brandenburg <i>et al.</i>, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7414
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+0.1261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3293
_reflns_number_total             4131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2386.cif
_cod_data_source_block           I
_cod_database_code               2229796
_cod_database_fobs_code          2229796