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_7237515
_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         'Bi I6, 2(I1.5), 4(C3 H10 N)'
_chemical_formula_sum            'C12 H40 Bi I9 N4'
_chemical_formula_weight         1591.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-25 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.681(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0482(7)
_cell_length_b                   12.4277(8)
_cell_length_c                   12.7161(9)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.38
_cell_volume                     1864.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      299.99
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker 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  0.0457
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            14991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.683
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.835
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.3253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1901
_reflns_number_total             2235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04372h2.cif
_cod_data_source_block           Weichuan_Zhang_PTB300K
_cod_database_code               7237515
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 C2-C3
 1.48 with sigma of 0.02
 C6-C5
 1.48 with sigma of 0.02
 C6-C4
 1.48 with sigma of 0.02
 C4-C3
 1.48 with sigma of 0.02
 N1-C2
 1.47 with sigma of 0.02
 N1-C5
 1.47 with sigma of 0.02
3. Others
 Fixed Sof: H1AA(0.5) H1AB(0.5) H1AC(0.5) H1BD(0.5) H1BE(0.5) H1BF(0.5)
 H4AA(0.5) H4AB(0.5) H4AC(0.5) H4BD(0.5) H4BE(0.5) H4BF(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B)
4.b Idealised Me refined as rotating group:
 N1(H1AA,H1AB,H1AC), N1(H1BD,H1BE,H1BF), C4(H4AA,H4AB,H4AC), C4(H4BD,H4BE,H4BF)
;
_olex2_submission_special_instructions 'No special instructions were received'