Bis(1-methylpiperazine-1,4-diium) di-μ-bromido-bis[tetrabromidobismuthate(III)] dihydrate
Essid, Manel; Roisnel, Thierry; Marouani, Houda; Acta Crystallographica Section E 70 (2014) m202–m203; doi:10.1107/S1600536814009805

data_2239534
_publ_section_title
;
 Bis(1-methylpiperazine-1,4-diium)
 di-\m-bromido-bis[tetrabromidobismuthate(III)] dihydrate
;
_journal_coeditor_code           HB7225
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m202
_journal_page_last               m203
_journal_paper_doi               10.1107/S1600536814009805
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C5 H14 N2)2 [Bi2 Br10], 2H2 O'
_chemical_formula_moiety         '2(C5 H14 N2 +), Bi2 Br10 2-, 2(H2 O)'
_chemical_formula_sum            'C10 H32 Bi2 Br10 N4 O2'
_chemical_formula_weight         1457.46
_chemical_name_systematic
;
Bis(1-methylpiperazine-1,4-diium)
di-\m-bromido-bis[tetrabromidobismuthate(III)] dihydrate
;
_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                 125.770(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9263(3)
_cell_length_b                   19.0424(7)
_cell_length_c                   12.5861(4)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.79
_cell_volume                     1541.35(10)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CRYSCAL</i> (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23912
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    24.378
_exptl_absorpt_correction_T_max  0.182
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+6.9090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3262
_reflns_number_total             3525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7225sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1541.35(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239534
_cod_database_fobs_code          2239534