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_7244867
_publ_section_title
;
 Tunable hybrid perovskites with Narrow bandgap and Multistage phase
 transition properties: 2,2-difluoroethylamine&#x00B7;Antimony Hexabromide
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00438K
_journal_year                    2022
_chemical_formula_moiety         '4(Br6 Sb), 12(C2 H6 F2 N)'
_chemical_formula_sum            'C24 H72 Br24 F24 N12 Sb4'
_chemical_formula_weight         3389.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-03-02 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.3891(5)
_cell_length_b                   21.5246(9)
_cell_length_c                   8.0726(3)
_cell_measurement_reflns_used    4903
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.2090
_cell_measurement_theta_min      1.9010
_cell_volume                     2152.72(15)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.829
_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  0.0643
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.108
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    12.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0843P)^2^+2.9901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2015
_reflns_number_total             2808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00438k2.cif
_cod_data_source_block           2fc273
_cod_database_code               7244867
_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. Rigid bond restraints
 C1, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5) H00F(0.5) H00G(0.5) H00H(0.5)
 H00I(0.5) H00J(0.5) H00D(0.5) H00E(0.5) H8A(0.5) H8B(0.5) H8C(0.5) H1A(0.5)
 H1B(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C2(H2), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C00A(H00I,H00J), C00D(H00D,H00E), C1(H1A,H1B)
4.c Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C), N009(H00F,H00G,H00H), N8(H8A,H8B,H8C)
;
_shelx_res_checksum              84661
_olex2_submission_special_instructions 'No special instructions were received'