Decreasing Structural Dimensionality of Double Perovskites for Phase Stabilization toward Efficient X-ray Detection.
Chen, Da; Niu, Guangda; Hao, Shiqiang; Fan, Liubing; Zhao, Jing; Wolverton, Christopher; Xia, Mengling; Liu, Quanlin; ACS applied materials & interfaces 13 (2021) 61447–61453; doi:10.1021/acsami.1c20234

data_4519199
_publ_section_title
;
 Decreasing Structural Dimensionality of Double Perovskites for Phase
 Stabilization toward Efficient X-ray Detection.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              61447
_journal_page_last               61453
_journal_paper_doi               10.1021/acsami.1c20234
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'Br6 In, 2(Ag0.5 Br), 2(C8 H24 N2)'
_chemical_formula_sum            'C16 H48 Ag Br8 In N4'
_chemical_formula_weight         1158.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.37
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.644
_cell_length_b                   7.999
_cell_length_c                   8.166
_cell_measurement_reflns_used    861
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4560
_cell_measurement_theta_min      3.4120
_cell_volume                     1805.664
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9455
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.800
_diffrn_reflns_theta_max         24.800
_diffrn_reflns_theta_min         2.651
_exptl_absorpt_coefficient_mu    10.044
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0659P)^2^+22.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1336
_reflns_number_total             1662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c20234_si_002.cif
_cod_data_source_block           (iba)4aginbr8
_cod_original_cell_volume        1805.7
_cod_database_code               4519199
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C11
 1.54 with sigma of 0.02
 C7-C8
 1.54 with sigma of 0.02
 C3-H3C
 1 with sigma of 0.02
 C7-C8 \\sim C8-C9
 with sigma of 0.001
 C7-C8 \\sim C8-C11
 with sigma of 0.001
 C1-C2 \\sim C2-C4
 with sigma of 0.001
 C1-C2 \\sim C2-C3
 with sigma of 0.001
 C1-C2 \\sim C7-C8
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4)
Uanis(N2) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C11)
4. Others
 Fixed Sof: H1B(0.5) H1C(0.5) H1D(0.5) H1E(0.5) H2A(0.5) H2B(0.5) H3B(0.5)
 H3A(0.5) C4(0.5) H4A(0.5) H4B(0.5) H2D(0.5) H2E(0.5) H7A(0.5) H7B(0.5) H8(0.5)
 H9B(0.5) H9C(0.5) H11B(0.5) H11C(0.5)
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B)
5.c Me refined with riding coordinates:
 N1(H1A,H1B,H1C), C3(H3C,H3B,H3A), N2(H2C,H2D,H2E), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C)
;
_shelx_res_checksum              59642
_shelx_hkl_checksum              514
_olex2_submission_special_instructions 'No special instructions were received'