Dimensional reduction of the small-bandgap double perovskite Cs<sub>2</sub>AgTlBr<sub>6</sub>.
Connor, Bridget A.; Biega, Raisa-Ioana; Leppert, Linn; Karunadasa, Hemamala I.; Chemical science 11 (2020) 7708–7715; doi:10.1039/d0sc01580f

data_1558198
_publ_section_title
;
 Dimensional reduction of the small-bandgap double perovskite
 Cs<sub>2</sub>AgTlBr<sub>6</sub>.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              7708
_journal_page_last               7715
_journal_paper_doi               10.1039/d0sc01580f
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'Ag Br7 Tl, Cs, 2(C8 H12 N)'
_chemical_formula_sum            'C16 H24 Ag Br7 Cs N2 Tl'
_chemical_formula_weight         1248.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-04 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                83.703(5)
_cell_angle_beta                 85.727(5)
_cell_angle_gamma                89.818(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8617(6)
_cell_length_b                   7.8687(6)
_cell_length_c                   23.0185(11)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.58
_cell_volume                     1411.41(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5124
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         24.592
_diffrn_reflns_theta_min         1.730
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.177
_exptl_absorpt_correction_T_max  0.291477
_exptl_absorpt_correction_T_min  0.120693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 23778 reflections, Rint = 0.0876
 (9107 with I > 3sig(I), Rint = 0.0655)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.689
_refine_diff_density_min         -2.314
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0993P)^2^+26.5897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4024
_reflns_number_total             5124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01580f2.cif
_cod_data_source_block           halfz_a
_cod_depositor_comments
;Adding full bibliography for 1558195--1558198.cif.

 Adding full bibliography for 1558195--1558198.cif.
;
_cod_database_code               1558198
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.079
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.671(6)
 0.329(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 C10-C11
 1.54 with sigma of 0.02
 C16-C14
 2.4 with sigma of 0.04
 C3-C8 \\sim C8-C7 \\sim C7-C6 \\sim C6-C5 \\sim C5-C4 \\sim C4-C3
 with sigma of 0.02
 C11-C16 \\sim C16-C15 \\sim C15-C14 \\sim C14-C13 \\sim C13-C12 \\sim C12-C11
 with sigma of 0.02
4. Restrained planarity
 C8, C3, C4, C5, C7, C6
 with sigma of 0.1
 C16, C11, C12, C13, C14, C15
 with sigma of 0.1
5. Rigid bond restraints
 C7, C6, C5, C4, C3, C8, C2, C1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C9, C10, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C8 \\sim C2 \\sim C1 \\sim N1:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
7.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C9(H9A,H9B), C2(H2D,H2E), C10(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C4(H4), C6(H6), C7(H7), C16(H16), C12(H12), C13(H13),
 C15(H15), C14(H14)
7.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C)
;
_shelx_res_checksum              2707
_olex2_submission_special_instructions 'No special instructions were received'