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_1558197
_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 Br8 Tl, 4(C3 H9 Br N)'
_chemical_formula_sum            'C12 H36 Ag Br12 N4 Tl'
_chemical_formula_weight         1507.61
_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
_audit_creation_date             2018-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-30 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.312(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4673(3)
_cell_length_b                   7.8406(3)
_cell_length_c                   26.1647(10)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_cell_volume                     1737.01(11)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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     0.7288
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         1.596
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.160
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.2696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1564 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.6262. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0322P)^2^+7.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3060
_reflns_number_total             3727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01580f2.cif
_cod_data_source_block           p2_c_a
_cod_depositor_comments
;Adding full bibliography for 1558195--1558198.cif.

 Adding full bibliography for 1558195--1558198.cif.
;
_cod_original_cell_volume        1737.02(11)
_cod_database_code               1558197
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.179
_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, All N(H,H,H,
  H,H,H) groups
2. Restrained distances
 C5-C4
 1.54 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C2A-C1A
 1.54 with sigma of 0.02
3. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H3BC)=Sof(H3BD)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C1A)=Sof(H1AD)=Sof(H1AE)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H3AA)=Sof(H3AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B), C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5A,H5B), C2(H2A,
 H2B), C1(H1A,H1B), C2A(H2AA,H2AB), C1A(H1AD,H1AE)
4.b Idealised Me refined as rotating group:
 N1(H1AA,H1AB,H1AC), N1(H1BD,H1BE,H1BF), N2(H2C,H2D,H2E)
;
_shelx_res_checksum              48245
_olex2_submission_original_sample_id P2_c_a
_olex2_submission_special_instructions 'No special instructions were received'