Syntheses and structures of piperazin-1-ium <i>A</i>Br~2~ (<i>A</i> = Cs or Rb): hybrid solids containing `curtain wall' layers of face- and edge-sharing <i>A</i>Br~6~ trigonal prisms
Rickaby, Kirstie A.; Slawin, Alexandra M. Z.; Harrison, William T. A.; Acta Crystallographica Section E 75 (2019) 1249–1252; doi:10.1107/S2056989019010375

data_2243048
_publ_section_title
;
 Syntheses and structures of piperazin-1-ium <i>A</i>Br~2~ (<i>A</i> = Cs
 or Rb): hybrid solids containing `curtain wall' layers of face- and
 edge-sharing <i>A</i>Br~6~ trigonal prisms
;
_journal_coeditor_code           SU5506
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1249
_journal_page_last               1252
_journal_paper_doi               10.1107/S2056989019010375
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(C4 H11 N2) [Cs Br2]'
_chemical_formula_moiety         'C4 H11 N2 +, Cs Br2 -'
_chemical_formula_sum            'C4 H11 Br2 Cs N2'
_chemical_formula_weight         379.88
_chemical_name_systematic
;
Poly[piperazin-1-ium [di-\m-bromido-caesium]]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5787(8)
_cell_length_b                   23.325(5)
_cell_length_c                   9.1828(17)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     980.7(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and ATOMS (Shape Software,
2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Pilatus 200K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11592
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         3.494
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    11.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.573
_exptl_crystal_description       rod
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.962
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                917
_reflns_number_total             959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5506sup1.cif
_cod_data_source_block           I
_cod_database_code               2243048
_cod_database_fobs_code          2243048
_shelx_estimated_absorpt_t_min   0.200
_shelx_estimated_absorpt_t_max   0.589
_shelx_hkl_checksum              13426
_shelx_res_checksum              74513