Influence of One Specific Carbon‒Carbon Bond on the Quality, Stability, and Photovoltaic Performance of Hybrid Organic‒Inorganic Bismuth Iodide Materials
Fabian, David M.; Ganose, Alex M.; Ziller, Joseph W.; Scanlon, David O.; Beard, Matthew C.; Ardo, Shane; ACS Applied Energy Materials 2 (2019) 1579–; doi:10.1021/acsaem.8b01809

data_4514424
_publ_section_title
;
 Influence of One Specific Carbon--Carbon Bond on the Quality, Stability,
 and Photovoltaic Performance of Hybrid Organic--Inorganic Bismuth Iodide
 Materials
;
_journal_issue                   3
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              1579
_journal_paper_doi               10.1021/acsaem.8b01809
_journal_volume                  2
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_sum            'C6 H18 Bi I5 N2'
_chemical_formula_weight         961.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0653(13)
_cell_length_b                   14.1204(12)
_cell_length_c                   8.6201(8)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.70
_cell_volume                     1833.7(3)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18044
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         1.977
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.011
_exptl_absorpt_correction_T_max  0.4315
_exptl_absorpt_correction_T_min  0.2031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.331
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.144(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0147P)^2^+1.1068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3844
_reflns_number_total             3940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae8b01809_si_002.cif
_cod_data_source_block           sa7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4514424
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.083
_shelx_estimated_absorpt_t_max   0.212
_exptl_absorpt_special_details
; 
Reflections not merged 
  
19428 Corrected reflections written to file sa7s.hkl 
Estimated minimum and maximum transmission:  0.2031  0.4315 
The ratio (0.4707) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.6000 
Lambda/2 correction factor = 0.00150 
;
_shelx_res_checksum              9148
_shelx_hkl_checksum              89932