Phenethylammonium bismuth halides: from single crystals to bulky-organic cation promoted thin-film deposition for potential optoelectronic applications
Ghasemi, Mehri; Lyu, Miaoqiang; Roknuzzaman, Md; Yun, Jung-Ho; Hao, Mengmeng; He, Dongxu; Bai, Yang; Chen, Peng; Bernhardt, Paul V.; Ostrikov, Kostya (Ken); Wang, Lianzhou; Journal of Materials Chemistry A 7 (2019) 20733–; doi:10.1039/C9TA07454F

data_7237691
_publ_section_title
;
 Phenethylammonium bismuth halides: from single crystals to bulky-organic
 cation promoted thin-film deposition for potential optoelectronic
 applications
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20733
_journal_paper_doi               10.1039/C9TA07454F
_journal_volume                  7
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H36 Bi2 Br9 N3'
_chemical_formula_sum            'C24 H36 Bi2 Br9 N3'
_chemical_formula_weight         1503.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc232p41
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-07-09T16:39:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.492(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0039(2)
_cell_length_b                   19.5707(2)
_cell_length_c                   15.5528(3)
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      62.59
_cell_measurement_theta_min      3.87
_cell_measurement_wavelength     1.54184
_cell_volume                     3847.52(12)
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.07
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type
'Agilent Technologies Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.088143
_diffrn_orient_matrix_UB_12      0.038325
_diffrn_orient_matrix_UB_13      -0.014347
_diffrn_orient_matrix_UB_21      -0.071152
_diffrn_orient_matrix_UB_22      0.004012
_diffrn_orient_matrix_UB_23      -0.107826
_diffrn_orient_matrix_UB_31      -0.044991
_diffrn_orient_matrix_UB_32      0.068672
_diffrn_orient_matrix_UB_33      0.014345
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19929
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        62.441
_diffrn_reflns_theta_max         62.441
_diffrn_reflns_theta_min         3.558
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.85
_exptl_absorpt_correction_T_max  0.259
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.635
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.301
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+2.4376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0
_reflns_number_gt                5707
_reflns_number_total             6111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta07454f3.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237691
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              57683