Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid organic-inorganic material as a potential absorber for photovoltaics.
Eckhardt, Kai; Bon, Volodymyr; Getzschmann, Jürgen; Grothe, Julia; Wisser, Florian M.; Kaskel, Stefan; Chemical communications (Cambridge, England) 52 (2016) 3058–3060; doi:10.1039/c5cc10455f

data_7118491
_publ_section_title
;
 Crystallographic insights into (CH3NH3)3(Bi2I9): a new lead-free hybrid
 organic-inorganic material as a potential absorber for photovoltaics.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3058
_journal_page_last               3060
_journal_paper_doi               10.1039/c5cc10455f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         (CH3NH3)3(Bi2I9)
_chemical_formula_sum            'C3 H18 Bi2 I9 N3'
_chemical_formula_weight         1656.26
_chemical_name_systematic        'Methyl Ammonium Bismuth iodide'
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            2
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_cell_measurement_reflns_used    342
_cell_measurement_temperature    296(2)
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_cell_volume                     1384.2(4)
_computing_cell_refinement       'X-Area (STOE)'
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_computing_data_reduction        'X-Area (STOE)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2357
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    22.725
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'X-Area (STOE)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.974
_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylformamide / Dichloromethan'
_exptl_crystal_size_max          0.090
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         764
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0623P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                424
_reflns_number_total             764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc10455f2.cif
_cod_data_source_block           p63mmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118491.cif.
;
_cod_original_cell_volume        1384.2(5)
_cod_database_code               7118491
_shelx_estimated_absorpt_t_min   0.234
_shelx_estimated_absorpt_t_max   0.343
_shelxl_version_number           2013-4
_shelx_res_checksum              77112