Syntheses and crystal structures of a new family of hybrid perovskites: C~5~H~14~N~2~·<i>A</i>Br~3~·0.5H~2~O (<i>A</i> = K, Rb, Cs)
Ferrandin, Sarah; Slawin, Alexandra M. Z.; Harrison, William T. A.; Acta Crystallographica Section E 75 (2019) 1243–1248; doi:10.1107/S2056989019010338

data_2243037
_publ_section_title
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 Syntheses and crystal structures of a new family of hybrid perovskites:
 C~5~H~14~N~2~&#x00B7;<i>A</i>Br~3~&#x00B7;0.5H~2~O (<i>A</i> = K, Rb, Cs)
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_journal_coeditor_code           VN2151
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1243
_journal_page_last               1248
_journal_paper_doi               10.1107/S2056989019010338
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          '(C5 H14 N2) [Cs Br3], 0.5H2 O'
_chemical_formula_moiety         'C5 H14 N2, Cs Br3, 0.5(H2 O)'
_chemical_formula_sum            'C5 H15 Br3 Cs N2 O0.5'
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_chemical_name_systematic
;
Poly[1-methylpiperizine-1,4-diium [tri-\m-bromido-caesium] hemihydrate]
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'A 2 -2'
_space_group_name_H-M_alt        'A m m 2'
_symmetry_space_group_name_Hall  'A 2 -2'
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;
CrysalisPro (Rigaku, 2017)
;
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CrysalisPro (Rigaku, 2017)
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CrysalisPro (Rigaku, 2017)
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ORTEP-3 for Windows (Farrugia, 2012)
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publCIF (Westrip, 2010)
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<i>SHELXL2014/7</i> (Sheldrick, 2015)
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SHELXS-7 (Sheldrick, 2008)
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_diffrn_ambient_temperature      93(2)
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_exptl_absorpt_coefficient_mu    11.850
_exptl_absorpt_correction_T_max  1.000
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(CrysalisPro; Rigaku, 2017)
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_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details
;
Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.016(7)
_refine_ls_extinction_coef       0.00081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015)
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_refine_ls_goodness_of_fit_ref   0.940
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0012P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0288
_refine_ls_wR_factor_ref         0.0289
_reflns_number_gt                1293
_reflns_number_total             1312
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.384
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