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_4519200
_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         'Ag Br8 In, 4(C8 H12 N)'
_chemical_formula_sum            'C32 H48 Ag Br8 In N4'
_chemical_formula_weight         1350.71
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                107.0021(9)
_cell_angle_beta                 100.9385(8)
_cell_angle_gamma                90.5325(7)
_cell_formula_units_Z            2
_cell_length_a                   11.34511(10)
_cell_length_b                   11.51794(11)
_cell_length_c                   17.21017(17)
_cell_measurement_reflns_used    29760
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.7290
_cell_measurement_theta_min      4.1170
_cell_volume                     2106.50(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48648
_diffrn_reflns_theta_full        73.86
_diffrn_reflns_theta_max         73.86
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.204
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       layered
_exptl_crystal_F_000             1288
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.5829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                7621
_reflns_number_total             8258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c20234_si_003.cif
_cod_data_source_block           20200911_cd1080
_cod_original_cell_volume        2106.50(3)
_cod_database_code               4519200
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B), C18(H18A,H18B), C1(H1D,H1E),
 C2(H2D,H2E), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N1(H1A,H1B,H1C), N4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'