#------------------------------------------------------------------------------
#$Date: 2022-03-31 01:15:30 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566721.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_1566721
loop_
_publ_author_name
'Su, Chang-Yuan'
'Yao, Yefeng'
'Zhang, Zhixu'
'Wang, Ying'
'Chen, Ming'
'Huang, Pei-Zhi'
'Zhang, Yi'
'Qiao, Wencheng'
'Fu, Da-Wei'
_publ_section_title
;
 The construction of a two-dimensional organic-inorganic hybrid double
 perovskite ferroelastic with high Tc and narrow band gap
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07045B
_journal_year                    2022
_chemical_formula_sum            'C20 Ag Bi Br8 N8'
_chemical_formula_weight         1308.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.774(10)
_cell_length_b                   27.47(3)
_cell_length_c                   8.771(9)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    375(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      2.46
_cell_volume                     2114(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      375(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10541
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        20.247
_diffrn_reflns_theta_max         20.247
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    12.201
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         616
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²+280.4476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3167
_refine_ls_wR_factor_ref         0.3235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                568
_reflns_number_total             616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07045b3.cif
_cod_data_source_block           mo_SCY_AgBiBr_375K_0m_a
_cod_database_code               1566721
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -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
Ag1 Ag 0.000000 0.500000 0.000000 0.180(6) Uani 1 8 d S T P . .
Bi1 Bi 0.500000 0.500000 0.500000 0.0784(17) Uani 1 8 d S T P . .
Br1 Br 0.000000 0.5924(5) 0.000000 0.190(6) Uani 1 4 d S T P . .
Br2 Br 0.500000 0.6025(5) 0.500000 0.237(9) Uani 1 4 d S T P . .
Br3 Br 0.2698(13) 0.500000 0.2678(13) 0.228(6) Uani 1 2 d S T P . .
C1 C 0.500000 0.5967(6) 1.000000 0.458(8) Uani 1 4 d DS TU P . .
C2 C 0.500000 0.6514(6) 1.000000 0.458(9) Uani 1 4 d DS TU P . .
C3 C 0.60001(6) 0.6820(6) 0.8998(4) 0.458(9) Uani 0.75 1 d D U P . .
N1 N 0.3425(2) 0.5755(6) 1.000000 0.458(8) Uani 1 2 d DS TU P . .
C4 C 0.000000 0.5957(6) 0.500000 0.458(8) Uani 1 4 d DS TU P . .
C5 C 0.000000 0.6503(6) 0.500000 0.458(9) Uani 1 4 d DS TU P . .
C6 C 0.1002(4) 0.6809(6) 0.60004(6) 0.458(9) Uani 0.75 1 d D U P . .
N2 N 0.000000 0.5744(6) 0.6575(2) 0.458(8) Uani 1 2 d DS TU P . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'
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 Ag1 Br1 180.0 9_565 . ?
Br1 Ag1 Br3 90.000(1) 9_565 . ?
Br1 Ag1 Br3 90.000(1) . . ?
Br2 Bi1 Br2 180.0 9_666 . ?
Br2 Bi1 Br3 90.000(1) 9_666 . ?
Br2 Bi1 Br3 90.000(1) . . ?
Br2 Bi1 Br3 90.000(1) 9_666 9_666 ?
Br2 Bi1 Br3 90.000(2) . 9_666 ?
Br3 Bi1 Br3 180.0 . 9_666 ?
Br2 Bi1 Br3 90.000(3) 9_666 10_556 ?
Br2 Bi1 Br3 90.000(1) . 10_556 ?
Br3 Bi1 Br3 90.5(6) . 10_556 ?
Br3 Bi1 Br3 89.5(5) 9_666 10_556 ?
Br2 Bi1 Br3 90.000(1) 9_666 2_665 ?
Br2 Bi1 Br3 90.000(3) . 2_665 ?
Br3 Bi1 Br3 89.5(5) . 2_665 ?
Br3 Bi1 Br3 90.5(6) 9_666 2_665 ?
Br3 Bi1 Br3 180.0 10_556 2_665 ?
Bi1 Br3 Ag1 179.5(5) . . ?
N1 C1 N1 134.2(2) 3_657 . ?
N1 C1 C2 112.89(12) 3_657 . ?
N1 C1 C2 112.89(12) . . ?
C3 C2 C3 71.61(11) 12_655 . ?
C3 C2 C1 124.10(14) 12_655 . ?
C3 C2 C1 124.10(14) . . ?
C3 C2 C3 111.8(3) 12_655 10_557 ?
C3 C2 C3 71.8(3) . 10_557 ?
C1 C2 C3 124.10(14) . 10_557 ?
C3 C2 C3 71.8(3) 12_655 3_657 ?
C3 C2 C3 111.8(3) . 3_657 ?
C1 C2 C3 124.10(14) . 3_657 ?
C3 C2 C3 71.61(11) 10_557 3_657 ?
C2 C3 C3 54.20(5) . 12_655 ?
C2 C3 C3 54.12(16) . 10_557 ?
C3 C3 C3 90.001(1) 12_655 10_557 ?
N2 C4 N2 134.2(2) 10_556 . ?
N2 C4 C5 112.89(12) 10_556 . ?
N2 C4 C5 112.89(12) . . ?
C6 C5 C6 71.61(11) . 10_556 ?
C6 C5 C4 124.09(14) . . ?
C6 C5 C4 124.09(14) 10_556 . ?
C6 C5 C6 71.8(3) . 12 ?
C6 C5 C6 111.8(3) 10_556 12 ?
C4 C5 C6 124.10(14) . 12 ?
C6 C5 C6 111.8(3) . 3_556 ?
C6 C5 C6 71.8(3) 10_556 3_556 ?
C4 C5 C6 124.10(14) . 3_556 ?
C6 C5 C6 71.60(10) 12 3_556 ?
C5 C6 C6 54.20(5) . 10_556 ?
C5 C6 C6 54.12(16) . 12 ?
C6 C6 C6 90.000(2) 10_556 12 ?
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
Ag1 Br1 2.538(13) 9_565 ?
Ag1 Br1 2.538(13) . ?
Ag1 Br3 3.335(9) . ?
Bi1 Br2 2.816(13) 9_666 ?
Bi1 Br2 2.816(13) . ?
Bi1 Br3 2.868(9) . ?
Bi1 Br3 2.868(9) 9_666 ?
Bi1 Br3 2.868(9) 10_556 ?
Bi1 Br3 2.868(9) 2_665 ?
C1 N1 1.4999(18) 3_657 ?
C1 N1 1.5000(18) . ?
C1 C2 1.5000(19) . ?
C2 C3 1.5000(14) 12_655 ?
C2 C3 1.5000(14) . ?
C2 C3 1.5000(14) 10_557 ?
C2 C3 1.5000(14) 3_657 ?
C3 C3 1.755(2) 12_655 ?
C3 C3 1.758(8) 10_557 ?
C4 N2 1.4999(17) 10_556 ?
C4 N2 1.5000(17) . ?
C4 C5 1.5000(19) . ?
C5 C6 1.5000(14) . ?
C5 C6 1.5000(14) 10_556 ?
C5 C6 1.5000(14) 12 ?
C5 C6 1.5000(14) 3_556 ?
C6 C6 1.755(2) 10_556 ?
C6 C6 1.758(8) 12 ?
