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_4514425
_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_formula_sum            'C10 H34 Bi2 I9 N3 O'
_chemical_formula_weight         1772.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.014(2)
_cell_angle_beta                 92.398(2)
_cell_angle_gamma                108.0020(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4726(10)
_cell_length_b                   12.2421(15)
_cell_length_c                   17.789(2)
_cell_measurement_reflns_used    8548
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.29
_cell_volume                     1751.0(4)
_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      88(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16809
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.147
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.978
_exptl_absorpt_correction_T_max  0.3352
_exptl_absorpt_correction_T_min  0.1592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.696
_refine_diff_density_min         -2.595
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0205P)^2^+101.0663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5553
_reflns_number_total             6628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae8b01809_si_003.cif
_cod_data_source_block           sa17
_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               4514425
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.112
_shelx_estimated_absorpt_t_max   0.402
_exptl_absorpt_special_details
; 
Reflections not merged 
19788 Corrected reflections written to file sa17s.hkl 
Estimated minimum and maximum transmission:  0.1592  0.3352 
The ratio (0.4749) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.8000 
Lambda/2 correction factor = 0.00150 
;
_shelx_res_checksum              72871
_shelx_hkl_checksum              35335