Crystal structure, vibrational spectroscopy and optical properties of a one-dimensional organic–inorganic hybrid perovskite of [NH3CH2CH(NH3)CH2]BiCl5
Abdel-Aal, Seham K.; Abdel-Rahman, Ahmed S.; Gamal, Wafia M.; Abdel-Kader, Mohamed; Ayoub, Hany S.; El-Sherif, Ashraf F.; Kandeel, M. F.; Bozhko, S.; Yakimov, E. E.; Yakimov, E. B.; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75 (2019) 880–; doi:10.1107/S2052520619011314

data_2021923
_publ_section_title
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 Crystal structure, vibrational spectroscopy and optical properties of a
 one-dimensional organic--inorganic hybrid perovskite of
 [NH3CH2CH(NH3)CH2]BiCl5&#x000D;
;
_journal_coeditor_code           RA5062
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              880
_journal_paper_doi               10.1107/S2052520619011314
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C3 H12 N2, Cl5 Bi1'
_chemical_formula_sum            'C3 H12 Bi Cl5 N2'
_chemical_formula_weight         462.38
_chemical_name_common
'1, 2 diammonium penta-chloro bismuthate [(NH3)2(CH2)3]BiCl5'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-05-08
_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_audit_update_record
;
2019-09-04 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8403(7)
_cell_length_b                   6.3303(2)
_cell_length_c                   19.0314(7)
_cell_measurement_reflns_used    20390
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      31.6470
_cell_measurement_theta_min      2.9650
_cell_volume                     2390.25(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      243(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.753
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 3147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.015(4)
_refine_ls_extinction_coef       0.00043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0135P)^2^+1.5698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0416
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                7173
_reflns_number_total             8370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ra5062sup1.cif
_cod_data_source_block           I
_cod_database_code               2021923
_publcif_datablock.id            {b064a5d2-d3e9-4dd2-bc2c-9e8f49a40e1e}
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.505
_shelxl_version_number           2013-4
_shelx_res_checksum              83764
_shelx_hkl_checksum              61725
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
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