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_7236859
_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         'Br5 Sb, C16 H20 N2'
_chemical_formula_sum            'C16 H20 Br5 N2 Sb'
_chemical_formula_weight         761.64
_chemical_name_systematic        AC-8-400K
_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
_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                90.0
_cell_angle_beta                 99.313(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.0102(6)
_cell_length_b                   15.1858(8)
_cell_length_c                   13.6416(9)
_cell_measurement_reflns_used    4077
_cell_measurement_temperature    400.01(10)
_cell_measurement_theta_max      29.1900
_cell_measurement_theta_min      3.7290
_cell_volume                     2250.8(2)
_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)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
  1 omega  -92.00   29.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -      -11.7391  -19.0000 -120.0000 121

  2 omega  -36.00   63.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -      -11.7391   38.0000 -150.0000 99

  3 omega  -64.00  -25.00   1.0000   30.6250
omega____ theta____ kappa____ phi______ frames
    -       10.4891  -38.0000    0.0000 39
;
_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      -0.0259850000
_diffrn_orient_matrix_UB_12      0.0251127000
_diffrn_orient_matrix_UB_13      -0.0420213000
_diffrn_orient_matrix_UB_21      0.0213673000
_diffrn_orient_matrix_UB_22      -0.0314339000
_diffrn_orient_matrix_UB_23      -0.0317111000
_diffrn_orient_matrix_UB_31      -0.0559298000
_diffrn_orient_matrix_UB_32      -0.0237252000
_diffrn_orient_matrix_UB_33      -0.0025817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15239
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.726
_diffrn_reflns_theta_min         3.477
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24371
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_refine_diff_density_max         1.563
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0887
_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^)+(0.0978P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2904
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02721d2.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               7236859
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N Sb Br'
_cell_oxdiff_angle_alpha         90.057(5)
_cell_oxdiff_angle_beta          99.347(4)
_cell_oxdiff_angle_gamma         90.041(4)
_cell_oxdiff_length_a            11.0137(5)
_cell_oxdiff_length_b            15.1859(9)
_cell_oxdiff_length_c            13.6385(8)
_cell_oxdiff_measurement_reflns_used 4077
_cell_oxdiff_volume              2250.8(2)
_reflns_odcompleteness_completeness 99.50
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 1*[Sof(Br2)]+1*[Sof(Br2A)]+1*[Sof(Br3)]+1*[Sof(Br3A)]+1*[Sof(Br4)]+1*
 [Sof(Br4A)]=3 with esd of 0.0005
3.a Ternary CH refined with riding coordinates:
 N1(H1), C10(H10), C9(H9)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C15(H15), C14(H14), C13(H13), C5(H5), C7(H7), C4(H4)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C2(H2A,H2B,H2C)
;
_olex2_submission_original_sample_id AC-8-400K
_olex2_submission_special_instructions 'No special instructions were received'