#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:11:24 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4519199
loop_
_publ_author_name
'Chen, Da'
'Niu, Guangda'
'Hao, Shiqiang'
'Fan, Liubing'
'Zhao, Jing'
'Wolverton, Christopher'
'Xia, Mengling'
'Liu, Quanlin'
_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 & 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/[σ²(Fo²)+(0.0659P)²+22.3689P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.000000 -0.500000 0.000000 0.0431(3) Uani 1 4 d S T P . .
Br1 Br -0.09513(6) -0.500000 0.05006(19) 0.0805(5) Uani 1 2 d S T P . .
Br2 Br -0.01084(4) -0.26538(13) -0.22851(12) 0.0736(4) Uani 1 1 d . . . . .
Ag1 Ag 0.000000 0.000000 -0.500000 0.0618(4) Uani 1 4 d S T P . .
Br3 Br -0.09252(6) 0.000000 -0.53879(19) 0.0823(5) Uani 1 2 d S T P . .
N1 N -0.0801(7) -0.500000 -0.529(3) 0.173(6) Uani 1 2 d S T P . .
H1A H -0.053588 -0.500000 -0.466425 0.208 Uiso 0.5 1 calc RS T P A -1
H1B H -0.080384 -0.590845 -0.591615 0.208 Uiso 0.5 1 calc R . . A -1
H1C H -0.080384 -0.409155 -0.591615 0.208 Uiso 0.5 1 calc R . . A -1
C1 C -0.1197(5) -0.500000 -0.432(3) 0.173(6) Uani 1 2 d DS T P C .
H1D H -0.115737 -0.403280 -0.361531 0.208 Uiso 0.5 1 calc R . . . .
H1E H -0.115737 -0.596720 -0.361531 0.208 Uiso 0.5 1 calc R . . . .
C2 C -0.1701(5) -0.500000 -0.4767(19) 0.173(6) Uani 1 2 d DS T P . .
H2A H -0.176940 -0.597985 -0.542903 0.208 Uiso 0.5 1 calc R . . B 1
H2B H -0.176940 -0.402015 -0.542903 0.208 Uiso 0.5 1 calc R . . B 1
C3 C -0.2015(7) -0.500000 -0.337(2) 0.173(6) Uani 1 2 d DS T P C 1
H3C H -0.234581 -0.500000 -0.373244 0.260 Uiso 1 2 calc DRS T P C 1
H3B H -0.195405 -0.597991 -0.272128 0.260 Uiso 0.5 1 calc R . . C 1
H3A H -0.195405 -0.402009 -0.272128 0.260 Uiso 0.5 1 calc R . . C 1
C4 C -0.1870(11) -0.390(4) -0.604(3) 0.173(6) Uani 0.5 1 d D . . C 2
H4A H -0.163330 -0.332259 -0.670299 0.208 Uiso 0.5 1 calc R . . C 2
H4B H -0.217516 -0.332251 -0.588698 0.208 Uiso 0.5 1 calc R . . C 2
N2 N -0.0798(7) 0.000000 0.047(3) 0.183(6) Uani 1 2 d S T P . .
H2C H -0.051468 0.000000 -0.003919 0.220 Uiso 0.5 1 calc RS T P D -1
H2D H -0.081968 0.090845 0.109860 0.220 Uiso 0.5 1 calc R . . D -1
H2E H -0.081968 -0.090845 0.109859 0.220 Uiso 0.5 1 calc R . . D -1
C7 C -0.1166(5) 0.000000 -0.066(3) 0.183(6) Uani 1 2 d DS T P . .
H7A H -0.110999 -0.096905 -0.134674 0.220 Uiso 0.5 1 calc R . . . .
H7B H -0.110999 0.096905 -0.134674 0.220 Uiso 0.5 1 calc R . . . .
C8 C -0.1681(5) 0.000000 -0.0333(17) 0.183(6) Uani 1 2 d DS T P . .
H8 H -0.168084 -0.122514 -0.033284 0.220 Uiso 0.5 1 calc R . . . .
C9 C -0.2020(7) 0.000000 -0.169(2) 0.183(6) Uani 1 2 d DS T P . .
H9A H -0.234432 0.000000 -0.128204 0.275 Uiso 0.5 1 calc RS T P E -1
H9B H -0.196975 0.097991 -0.234919 0.275 Uiso 0.5 1 calc R . . E -1
H9C H -0.196975 -0.097991 -0.234920 0.275 Uiso 0.5 1 calc R . . E -1
C11 C -0.1905(8) 0.000000 0.127(2) 0.183(6) Uani 1 2 d DS T P . .
H11A H -0.225043 0.000000 0.113839 0.275 Uiso 0.5 1 calc RS T P F -1
H11B H -0.180649 -0.097991 0.185909 0.275 Uiso 0.5 1 calc R . . F -1
H11C H -0.180649 0.097991 0.185909 0.275 Uiso 0.5 1 calc R . . F -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 In1 Br1 180.0 . 5_545 ?
Br2 In1 Br1 89.96(3) 6_545 5_545 ?
Br2 In1 Br1 90.04(3) 6_545 . ?
Br2 In1 Br1 89.96(3) 2 . ?
Br2 In1 Br1 90.04(3) 2 5_545 ?
Br2 In1 Br1 90.04(3) 5_545 5_545 ?
Br2 In1 Br1 89.96(3) 5_545 . ?
Br2 In1 Br1 90.04(3) . . ?
Br2 In1 Br1 89.96(3) . 5_545 ?
Br2 In1 Br2 89.65(5) 6_545 . ?
Br2 In1 Br2 90.35(5) 6_545 5_545 ?
Br2 In1 Br2 89.65(5) 2 5_545 ?
Br2 In1 Br2 90.35(5) 2 . ?
Br2 In1 Br2 180.00(3) 5_545 . ?
Br2 In1 Br2 180.0 6_545 2 ?
Br3 Ag1 Br3 180.0 . 5_554 ?
N1 C1 C2 130(2) . . ?
C1 C2 C3 112.7(17) . . ?
C1 C2 C4 119.6(17) . . ?
C1 C2 C4 119.6(17) . 6_545 ?
C3 C2 C4 112.3(16) . 6_545 ?
C4 C2 C4 75(3) . 6_545 ?
C2 C4 C4 52.3(14) . 6_545 ?
N2 C7 C8 127(2) . . ?
C7 C8 C9 119.3(16) . . ?
C7 C8 C11 126.3(17) . . ?
C9 C8 C11 114.4(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Br1 2.6640(15) 5_545 ?
In1 Br1 2.6640(15) . ?
In1 Br2 2.6621(9) 6_545 ?
In1 Br2 2.6621(9) 2 ?
In1 Br2 2.6621(9) 5_545 ?
In1 Br2 2.6621(9) . ?
Ag1 Br3 2.5750(16) . ?
Ag1 Br3 2.5751(16) 5_554 ?
N1 C1 1.35(2) . ?
C1 C2 1.438(10) . ?
C2 C3 1.438(10) . ?
C2 C4 1.438(10) . ?
C2 C4 1.438(10) 6_545 ?
C4 C4 1.76(6) 6_545 ?
N2 C7 1.37(3) . ?
C7 C8 1.448(9) . ?
C8 C9 1.448(9) . ?
C8 C11 1.449(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 180.000(3) . . . . ?
N1 C1 C2 C4 -44.7(17) . . . . ?
N1 C1 C2 C4 44.7(17) . . . 6_545 ?
C1 C2 C4 C4 116(2) . . . 6_545 ?
N2 C7 C8 C9 180.000(1) . . . . ?
N2 C7 C8 C11 0.000(1) . . . . ?
