A two-dimensional organic‒inorganic hybrid perovskite-type semiconductor: poly[(2-azaniumylethyl)trimethylphosphanium [tetra-μ-bromido-plumbate(II)]]
Cheng, Ling; Cao, Yingjie; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619001712

data_2021524
_publ_section_title
;
 A two-dimensional organic--inorganic hybrid perovskite-type
 semiconductor: poly[(2-azaniumylethyl)trimethylphosphanium
 [tetra-\m-bromido-plumbate(II)]]
;
_journal_coeditor_code           KU3234
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619001712
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(C5 H16 N P) [Pb Br4]'
_chemical_formula_moiety         'C5 H16 N P 2+, Br4 Pb1 2-'
_chemical_formula_sum            'C5 H16 Br4 N P Pb'
_chemical_formula_weight         647.99
_chemical_name_systematic
;
Poly[(2-azaniumylethyl)trimethylphosphanium [tetra-\m-bromido-plumbate(II)]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   12.056(2)
_cell_length_c                   9.962(2)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.380
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_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0705
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5045
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.380
_exptl_absorpt_coefficient_mu    22.820
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.797
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.501(17)
_refine_ls_extinction_coef       0.0255(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0192P)^2^+1.5138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                2927
_reflns_number_total             3093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3234sup1.cif
_cod_data_source_block           I
_cod_database_code               2021524
_shelx_hkl_checksum              87267
_shelx_res_checksum              64504
_cod_database_fobs_code 2021524