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_2243049
_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) [Rb Br2]'
_chemical_formula_moiety         'C4 H11 N2 +, Rb Br2 -'
_chemical_formula_sum            'C4 H11 Br2 N2 Rb'
_chemical_formula_weight         332.44
_chemical_name_systematic
;
Poly[piperazin-1-ium [di-\m-bromido-rubidium]]
;
_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
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4675(13)
_cell_length_b                   23.036(7)
_cell_length_c                   9.021(3)
_cell_measurement_reflns_used    1939
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     928.4(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11351
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.328
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    13.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_description       rod
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                771
_reflns_number_total             908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5506sup1.cif
_cod_data_source_block           II
_cod_database_code               2243049
_cod_database_fobs_code          2243049
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.544
_shelx_hkl_checksum              7262
_shelx_res_checksum              78177