Triiodide-Induced Band-Edge Reconstruction of a Lead-Free Perovskite-Derivative Hybrid for Strong Light Absorption
Zhang, Weichuan; Liu, Xitao; Li, Lina; Sun, Zhihua; Han, Shiguo; Wu, Zhenyue; Luo, Junhua; Chemistry of Materials 30 (2018) 4081–; doi:10.1021/acs.chemmater.8b01200

data_4003361
_publ_section_title
;
 Triiodide-Induced Band-Edge Reconstruction of a Lead-Free
 Perovskite-Derivative Hybrid for Strong Light Absorption
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4081
_journal_paper_doi               10.1021/acs.chemmater.8b01200
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'Bi0.5 I3, I1.5, 2(C6 H14 N)'
_chemical_formula_sum            'C12 H28 Bi0.5 I4.5 N2'
_chemical_formula_weight         875.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                91.017(3)
_cell_angle_beta                 102.753(3)
_cell_angle_gamma                100.403(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5348(3)
_cell_length_b                   10.2038(4)
_cell_length_c                   14.0759(6)
_cell_measurement_reflns_used    7160
_cell_measurement_temperature    290.01(10)
_cell_measurement_theta_max      28.8910
_cell_measurement_theta_min      3.5240
_cell_volume                     1173.82(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
  1 omega  -22.00   86.00   1.0000    7.0300
omega____ theta____ kappa____ phi______ frames
    -       10.3329   77.0000  -90.0000 108

  2 omega  -22.00   86.00   1.0000    7.0300
omega____ theta____ kappa____ phi______ frames
    -       10.3329   77.0000   60.0000 108

  3 omega  -44.00   65.00   1.0000    7.0300
omega____ theta____ kappa____ phi______ frames
    -      -11.5829   77.0000  150.0000 109

  4 omega   35.00   99.00   1.0000    7.0300
omega____ theta____ kappa____ phi______ frames
    -       10.3329  178.0000    0.0000 64

  5 omega   34.00   97.00   1.0000    7.0300
omega____ theta____ kappa____ phi______ frames
    -       10.3329 -178.0000   90.0000 63

  6 omega  -86.00  -57.00   1.0000    7.0300
omega____ theta____ kappa____ phi______ frames
    -      -11.5829  -38.0000  120.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0017753000
_diffrn_orient_matrix_UB_12      -0.0598978000
_diffrn_orient_matrix_UB_13      0.0248879000
_diffrn_orient_matrix_UB_21      -0.0866839000
_diffrn_orient_matrix_UB_22      -0.0106915000
_diffrn_orient_matrix_UB_23      -0.0104922000
_diffrn_orient_matrix_UB_31      -0.0035677000
_diffrn_orient_matrix_UB_32      -0.0362069000
_diffrn_orient_matrix_UB_33      -0.0441530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15590
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.643
_diffrn_reflns_theta_min         3.417
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         5630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4610
_reflns_number_total             5630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b01200_si_002.cif
_cod_data_source_block           WeiChuanZhang-23-(C6H13N)4I3BiI6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_colour_primary' value 'Black' was changed
to 'black' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1173.83(8)
_cod_original_formula_sum        'C12 H28 Bi0.50 I4.50 N2'
_cod_database_code               4003361
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Bi I'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2C,H2D), C11(H11A,H11B), C5(H5A,H5B), C4(H4A,H4B), C10(H10A,
 H10B), C8(H8A,H8B), C2(H2A,H2B), C9(H9A,H9B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'