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_1558195
_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         'Br6 In, Ag Br2, 4(C3 H9 Br N)'
_chemical_formula_sum            'C12 H36 Ag Br12 In N4'
_chemical_formula_weight         1418.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-09-03
_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                90
_cell_angle_beta                 90.318(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4965(5)
_cell_length_b                   7.8419(5)
_cell_length_c                   26.1413(17)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.162
_cell_measurement_theta_min      2.397
_cell_volume                     1741.73(19)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26239
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.397
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.000
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.1105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1668 before and 0.0781 after correction. The Ratio of minimum to maximum transmission is 0.2569. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0787P)^2^+17.9019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2784
_reflns_number_total             3193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01580f2.cif
_cod_data_source_block           mono_p83_a
_cod_depositor_comments
;Adding full bibliography for 1558195--1558198.cif.

 Adding full bibliography for 1558195--1558198.cif.
;
_cod_database_code               1558195
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.521
_shelx_estimated_absorpt_t_min   0.071
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C4-C5 \\sim C5-C7
 with sigma of 0.02
 C4-C6 \\sim C6-C7
 with sigma of 0.02
 C1-C2 \\sim C2-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C7 \\sim C6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Others
 Sof(H7bc)=Sof(H7bd)=Sof(H4bc)=Sof(H4bd)=Sof(C5)=Sof(H5a)=Sof(H5b)=1-FVAR(1)
 Sof(H7aa)=Sof(H7ab)=Sof(H4aa)=Sof(H4ab)=Sof(C6)=Sof(H6a)=Sof(H6b)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C1(H1d,H1e), C7(H7aa,H7ab), C7(H7bc,H7bd), C4(H4aa,H4ab),
 C4(H4bc,H4bd), C2(H2d,H2e), C6(H6a,H6b), C5(H5a,H5b)
5.b Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c), N2(H2a,H2b,H2c)
;
_shelx_res_checksum              11176
_olex2_submission_special_instructions 'No special instructions were received'