Rational design of a triiodide-intercalated dielectric-switching hybrid for visible-light absorption
Zhang, Weichuan; Kou, Bo; Peng, Yu; Wu, Zhenyue; Yao, Yunpeng; Dey, Dhananjay; Li, Lina; Luo, Junhua; Journal of Materials Chemistry C 6 (2018) 12170–; doi:10.1039/C8TC04372H

data_7237514
_publ_section_title
;
 Rational design of a triiodide-intercalated dielectric-switching hybrid
 for visible-light absorption
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12170
_journal_paper_doi               10.1039/C8TC04372H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'Bi0.5 I3, I1.5, 2(C3 H10 N)'
_chemical_formula_sum            'C6 H20 Bi0.5 I4.5 N2'
_chemical_formula_weight         795.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-06-04 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.720(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5733(4)
_cell_length_b                   12.1377(3)
_cell_length_c                   11.9395(3)
_cell_measurement_reflns_used    8514
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      29.4240
_cell_measurement_theta_min      3.7280
_cell_volume                     1777.38(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -20.00  29.00   1.00    3.97    --  -11.58 -99.00 -60.00   49
  2  \w    -20.00  29.00   1.00    3.97    --  -11.58 -99.00-150.00   49
  3  \w    -44.00  65.00   1.00    3.97    --  -11.58  77.00  60.00  109
  4  \w    -64.00  35.00   1.00    3.97    --   10.33 -38.00-180.00   99
  5  \w    -64.00  35.00   1.00    3.97    --   10.33 -38.00 -90.00   99
  6  \w    -84.00 -59.00   1.00    3.97    --  -11.58 -61.00 110.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0412839000
_diffrn_orient_matrix_UB_12      0.0256430000
_diffrn_orient_matrix_UB_13      -0.0420572000
_diffrn_orient_matrix_UB_21      0.0001919000
_diffrn_orient_matrix_UB_22      -0.0454237000
_diffrn_orient_matrix_UB_23      -0.0373038000
_diffrn_orient_matrix_UB_31      -0.0405187000
_diffrn_orient_matrix_UB_32      -0.0263234000
_diffrn_orient_matrix_UB_33      0.0234484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20352
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.731
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0129P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3721
_reflns_number_total             4492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04372h2.cif
_cod_data_source_block           Weichuan_Zhang_PTB100K
_cod_original_cell_volume        1777.38(8)
_cod_original_formula_sum        'C6 H20 Bi0.50 I4.50 N2'
_cod_database_code               7237514
_chemical_oxdiff_formula         'C H N Bi I'
_chemical_oxdiff_usercomment     'C O H N Ni'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H7A,H7B,H7C} of N7
 At 1.5 times of:
  All C(H,H,H) groups, {H14A,H14B,H14C} of N14
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C13(H13A,H13B), C12(H12A,H12B), C9(H9A,H9B)
2.b Idealised Me refined as rotating group:
 N7(H7A,H7B,H7C), N14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.444
_oxdiff_exptl_absorpt_empirical_full_min 0.643