Thermochromism to tune the optical bandgap of a lead-free perovskite-type hybrid semiconductor for efficiently enhancing photocurrent generation
Zhang, Weichuan; Sun, Zhihua; Zhang, Jing; Han, Shiguo; Ji, Chengmin; Li, Lina; Hong, Maochun; Luo, Junhua; Journal of Materials Chemistry C 5 (2017) 9967–; doi:10.1039/C7TC02721D

data_7236855
_publ_section_title
;
 Thermochromism to tune the optical bandgap of a lead-free perovskite-type
 hybrid semiconductor for efficiently enhancing photocurrent generation
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9967
_journal_paper_doi               10.1039/C7TC02721D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'Br4 Sb, Br, C16 H20 N2'
_chemical_formula_sum            'C16 H20 Br5 N2 Sb'
_chemical_formula_weight         761.64
_chemical_name_systematic        AC8-100K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.220(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7852(7)
_cell_length_b                   15.1260(7)
_cell_length_c                   13.5099(8)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      28.2800
_cell_measurement_theta_min      3.3470
_cell_volume                     2169.0(2)
_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 0.909
_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    -25.00 126.00   1.00    5.04    --   21.49  77.00   0.00  151
  2  \w    -25.00 126.00   1.00    5.04    --   21.49  77.00 -60.00  151
  3  \w    -69.00  11.00   1.00    5.04    --  -22.66  77.00  90.00   80
;
_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      0.0534292000
_diffrn_orient_matrix_UB_12      -0.0030754000
_diffrn_orient_matrix_UB_13      0.0387767000
_diffrn_orient_matrix_UB_21      -0.0360320000
_diffrn_orient_matrix_UB_22      -0.0240833000
_diffrn_orient_matrix_UB_23      0.0299918000
_diffrn_orient_matrix_UB_31      0.0173468000
_diffrn_orient_matrix_UB_32      -0.0401729000
_diffrn_orient_matrix_UB_33      -0.0210507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_unetI/netI     0.1210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.502
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27405
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_refine_diff_density_max         2.839
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3545
_reflns_number_total             5005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02721d2.cif
_cod_data_source_block           8-100k
_cod_database_code               7236855
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Sb Br'
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H16A,H16B,H16C} of C16, All N(H) groups
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H2A,H2B,H2C} of C2
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 N1(H1), C9(H9), C10(H10)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C8(H8), C4(H4), C14(H14), C13(H13), C7(H7), C5(H5)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_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 4.538
_oxdiff_exptl_absorpt_empirical_full_min 0.171