Tunable hybrid perovskites with Narrow bandgap and Multistage phase transition properties: 2,2-difluoroethylamine·Antimony Hexabromide
Song, Ning; Chen, Shao-Peng; Fan, Xiao-Wei; Tan, Yu-Hui; Tang, Yun Zhi; Wang, Li Juan; Liao, Juan; Sun, Zhen; CrystEngComm  (2022) –; doi:10.1039/D2CE00438K

data_7244865
_publ_section_title
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 Tunable hybrid perovskites with Narrow bandgap and Multistage phase
 transition properties: 2,2-difluoroethylamine&#x00B7;Antimony Hexabromide
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00438K
_journal_year                    2022
_chemical_formula_moiety         'Br6 Sb, 3(C2 H6 F2 N)'
_chemical_formula_sum            'C6 H18 Br6 F6 N3 Sb'
_chemical_formula_weight         847.44
_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             2022-02-15
_audit_creation_method
;
FinalCif V86 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2022-03-02 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.686(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0145(3)
_cell_length_b                   12.1192(4)
_cell_length_c                   21.2967(7)
_cell_measurement_reflns_used    16798
_cell_measurement_temperature    133
_cell_measurement_theta_max      31.7160
_cell_measurement_theta_min      1.9120
_cell_volume                     2067.64(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.2(4)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1773
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.913
_exptl_absorpt_coefficient_mu    12.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         11.644
_refine_diff_density_min         -3.749
_refine_diff_density_rms         1.008
_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     202
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.2043
_refine_ls_R_factor_gt           0.2014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+2068.6377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5057
_refine_ls_wR_factor_ref         0.5062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3394
_reflns_number_total             3660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00438k2.cif
_cod_data_source_block           2fcsb
_cod_database_code               7244865
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F5) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C2(H2A,H2B)
3.c Idealised Me refined as rotating group:
 N2(H2C,H2D,H2E), N3(H3A,H3B,H3C), N1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              90046