#------------------------------------------------------------------------------
#$Date: 2022-03-31 01:15:30 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566719.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_1566719
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 H56 Bi2 Br10 N4'
_chemical_formula_weight         1569.74
_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
_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                97.835(4)
_cell_angle_beta                 93.139(5)
_cell_angle_gamma                90.289(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4378(19)
_cell_length_b                   13.2166(19)
_cell_length_c                   14.021(3)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.25
_cell_volume                     2279.7(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.1642
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            113927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    16.489
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1440
_refine_diff_density_max         1.802
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         13337
_refine_ls_number_restraints     1140
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+18.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7866
_reflns_number_total             13337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07045b3.cif
_cod_data_source_block           mo_SCY_2021_922_1_200K_0m_a
_cod_original_cell_volume        2279.7(6)
_cod_database_code               1566719
_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'
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
Bi01 Bi 0.13660(2) 0.50275(2) 0.40629(3) 0.03122(9) Uani 1 1 d . . . . .
Bi02 Bi 0.63590(3) 0.96794(2) 0.40202(3) 0.03304(9) Uani 1 1 d . . . . .
Br03 Br 0.57843(7) 0.75054(7) 0.38207(8) 0.0386(2) Uani 1 1 d . . . . .
Br04 Br 0.68696(7) 1.17478(6) 0.43690(7) 0.0363(2) Uani 1 1 d . . . . .
Br05 Br 0.07843(7) 0.71378(6) 0.39089(7) 0.0355(2) Uani 1 1 d . . . . .
Br06 Br 0.18687(7) 0.30485(6) 0.43886(7) 0.0358(2) Uani 1 1 d . . . . .
Br07 Br -0.09763(7) 0.44429(7) 0.37801(7) 0.0367(2) Uani 1 1 d . . . . .
Br08 Br 0.40292(7) 1.02334(7) 0.38085(8) 0.0402(2) Uani 1 1 d . . . . .
Br09 Br 0.85357(7) 0.92980(7) 0.43725(8) 0.0397(2) Uani 1 1 d . . . . .
Br0A Br 0.35353(7) 0.55373(7) 0.44089(8) 0.0435(2) Uani 1 1 d . . . . .
Br0B Br 0.15381(9) 0.45611(8) 0.21366(8) 0.0509(3) Uani 1 1 d . . . . .
Br0C Br 0.65085(10) 0.96077(9) 0.20987(8) 0.0550(3) Uani 1 1 d . . . . .
N00D N 0.8222(6) 0.6779(6) 0.3120(6) 0.0376(18) Uani 1 1 d . . . . .
H00A H 0.751700 0.687241 0.324582 0.056 Uiso 1 1 calc R U . . .
H00B H 0.864492 0.710285 0.362060 0.056 Uiso 1 1 calc R U . . .
H00C H 0.836708 0.609918 0.304210 0.056 Uiso 1 1 calc R U . . .
N00E N 0.3188(6) 0.7720(6) 0.3165(6) 0.045(2) Uani 1 1 d . . . . .
H00D H 0.331676 0.838433 0.309877 0.068 Uiso 1 1 calc R U . . .
H00E H 0.364289 0.753305 0.363935 0.068 Uiso 1 1 calc R U . . .
H00F H 0.249487 0.764453 0.332264 0.068 Uiso 1 1 calc R U . . .
N00F N 0.4588(7) 0.3077(6) 0.3860(6) 0.048(2) Uani 1 1 d . . . . .
H00G H 0.525508 0.282151 0.396712 0.072 Uiso 1 1 calc R U . . .
H00H H 0.411657 0.281179 0.423691 0.072 Uiso 1 1 calc R U . . .
H00I H 0.461173 0.376930 0.400802 0.072 Uiso 1 1 calc R U . . .
N00G N 0.9601(7) 0.1569(6) 0.3798(6) 0.048(2) Uani 1 1 d . . . . .
H00J H 0.947188 0.092160 0.392110 0.072 Uiso 1 1 calc R U . . .
H00K H 0.921681 0.201659 0.419373 0.072 Uiso 1 1 calc R U . . .
H00L H 1.031564 0.171845 0.390610 0.072 Uiso 1 1 calc R U . . .
C3H C 0.8449(11) 0.7210(10) 0.2216(9) 0.0722(18) Uani 1 1 d . U . . .
H3H1 H 0.923435 0.733292 0.221056 0.087 Uiso 1 1 calc R U . . .
H3H2 H 0.809147 0.787869 0.223091 0.087 Uiso 1 1 calc R U . . .
C00I C 0.9935(12) 0.1059(11) 0.2022(10) 0.0760(19) Uani 1 1 d . U . . .
C8J C 0.4940(12) 0.3150(11) 0.2111(10) 0.0751(19) Uani 1 1 d . U . . .
C4K C 0.8085(11) 0.6546(11) 0.1296(10) 0.0736(19) Uani 1 1 d . U . . .
C12L C 0.2924(12) 0.7493(11) 0.1365(10) 0.0752(19) Uani 1 1 d . U . . .
C00M C 0.9273(12) 0.1648(11) 0.2784(10) 0.0774(19) Uani 1 1 d . U . . .
H00M H 0.929499 0.237856 0.269702 0.093 Uiso 1 1 calc R U . . .
H00N H 0.851487 0.141163 0.266469 0.093 Uiso 1 1 calc R U . . .
C00N C 0.3368(12) 0.7058(11) 0.2235(10) 0.0775(19) Uani 1 1 d . U . . .
H00O H 0.302967 0.638074 0.224671 0.093 Uiso 1 1 calc R U . . .
H00P H 0.415175 0.695567 0.218027 0.093 Uiso 1 1 calc R U . . .
C5O C 0.6866(11) 0.6346(11) 0.1249(10) 0.082(2) Uani 1 1 d . U . . .
H5O1 H 0.668664 0.596603 0.177379 0.122 Uiso 1 1 calc R U . . .
H5O2 H 0.664492 0.594508 0.062841 0.122 Uiso 1 1 calc R U . . .
H5O3 H 0.648826 0.699839 0.131525 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4233(12) 0.2800(11) 0.2838(10) 0.0777(19) Uani 1 1 d . U . . .
H9A H 0.350590 0.308254 0.273798 0.093 Uiso 1 1 calc R U . . .
H9B H 0.416376 0.204669 0.270396 0.093 Uiso 1 1 calc R U . . .
C6 C 0.8362(12) 0.7153(11) 0.0481(10) 0.084(2) Uani 1 1 d . U . . .
H6A H 0.795577 0.778953 0.053627 0.126 Uiso 1 1 calc R U . . .
H6B H 0.817245 0.674458 -0.014336 0.126 Uiso 1 1 calc R U . . .
H6C H 0.913548 0.731174 0.052953 0.126 Uiso 1 1 calc R U . . .
C1 C 0.9775(12) -0.0090(11) 0.2053(11) 0.086(2) Uani 1 1 d . U . . .
H1A H 1.001743 -0.047652 0.145819 0.129 Uiso 1 1 calc R U . . .
H1B H 0.900968 -0.023676 0.211150 0.129 Uiso 1 1 calc R U . . .
H1C H 1.019393 -0.028898 0.260819 0.129 Uiso 1 1 calc R U . . .
C7 C 0.8690(12) 0.5555(11) 0.1192(11) 0.086(2) Uani 1 1 d . U . . .
H7A H 0.946109 0.569583 0.133175 0.129 Uiso 1 1 calc R U . . .
H7B H 0.857149 0.520528 0.053183 0.129 Uiso 1 1 calc R U . . .
H7C H 0.843058 0.511909 0.164573 0.129 Uiso 1 1 calc R U . . .
C13 C 0.1691(12) 0.7566(12) 0.1393(11) 0.088(2) Uani 1 1 d . U . . .
H13A H 0.150549 0.812275 0.189014 0.132 Uiso 1 1 calc R U . . .
H13B H 0.139506 0.692044 0.154213 0.132 Uiso 1 1 calc R U . . .
H13C H 0.138605 0.770082 0.076361 0.132 Uiso 1 1 calc R U . . .
C2 C 1.1096(12) 0.1339(12) 0.2091(11) 0.092(2) Uani 1 1 d . U . . .
H2A H 1.118019 0.208050 0.226162 0.138 Uiso 1 1 calc R U . . .
H2B H 1.140639 0.112642 0.146858 0.138 Uiso 1 1 calc R U . . .
H2C H 1.146945 0.099567 0.258825 0.138 Uiso 1 1 calc R U . . .
C14 C 0.3104(13) 0.6666(12) 0.0528(11) 0.094(2) Uani 1 1 d . U . . .
H14A H 0.291797 0.692702 -0.008117 0.141 Uiso 1 1 calc R U . . .
H14B H 0.264813 0.607058 0.057725 0.141 Uiso 1 1 calc R U . . .
H14C H 0.386188 0.646711 0.054608 0.141 Uiso 1 1 calc R U . . .
C15 C 0.3455(13) 0.8417(12) 0.1217(11) 0.093(2) Uani 1 1 d . U . . .
H15A H 0.321932 0.898193 0.168193 0.140 Uiso 1 1 calc R U . . .
H15B H 0.327471 0.856162 0.056015 0.140 Uiso 1 1 calc R U . . .
H15C H 0.423601 0.833869 0.130618 0.140 Uiso 1 1 calc R U . . .
C10 C 0.6103(12) 0.2858(12) 0.2158(11) 0.092(2) Uani 1 1 d . U . . .
H10A H 0.645711 0.307714 0.161199 0.138 Uiso 1 1 calc R U . . .
H10B H 0.615662 0.211525 0.213040 0.138 Uiso 1 1 calc R U . . .
H10C H 0.645543 0.319102 0.276299 0.138 Uiso 1 1 calc R U . . .
C11 C 0.4754(13) 0.4207(12) 0.2040(11) 0.093(2) Uani 1 1 d . U . . .
H11A H 0.518339 0.463132 0.255121 0.140 Uiso 1 1 calc R U . . .
H11B H 0.398800 0.435281 0.210952 0.140 Uiso 1 1 calc R U . . .
H11C H 0.496155 0.435841 0.140968 0.140 Uiso 1 1 calc R U . . .
C16 C 0.9415(13) 0.1259(12) 0.1052(11) 0.095(2) Uani 1 1 d . U . . .
H16A H 0.934749 0.199646 0.104674 0.143 Uiso 1 1 calc R U . . .
H16B H 0.869868 0.093594 0.095704 0.143 Uiso 1 1 calc R U . . .
H16C H 0.986424 0.097189 0.053181 0.143 Uiso 1 1 calc R U . . .
C17 C 0.4442(13) 0.2641(13) 0.1156(11) 0.100(3) Uani 1 1 d . U . . .
H17A H 0.374350 0.233855 0.125731 0.149 Uiso 1 1 calc R U . . .
H17B H 0.491950 0.210492 0.087897 0.149 Uiso 1 1 calc R U . . .
H17C H 0.434038 0.315034 0.071333 0.149 Uiso 1 1 calc R U . . .
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'
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
Br0B Bi01 Br0A 93.49(4) . . ?
Br0B Bi01 Br06 92.43(3) . . ?
Br0A Bi01 Br06 88.32(3) . . ?
Br0B Bi01 Br05 92.84(3) . . ?
Br0A Bi01 Br05 92.31(3) . . ?
Br06 Bi01 Br05 174.64(3) . . ?
Br0B Bi01 Br07 88.79(3) . . ?
Br0A Bi01 Br07 177.32(3) . . ?
Br06 Bi01 Br07 90.17(3) . . ?
Br05 Bi01 Br07 88.99(3) . . ?
Br0B Bi01 Br07 175.47(3) . 2_566 ?
Br0A Bi01 Br07 90.91(3) . 2_566 ?
Br06 Bi01 Br07 88.78(3) . 2_566 ?
Br05 Bi01 Br07 85.88(3) . 2_566 ?
Br07 Bi01 Br07 86.84(3) . 2_566 ?
Br0C Bi02 Br04 92.77(3) . . ?
Br0C Bi02 Br09 94.29(4) . . ?
Br04 Bi02 Br09 87.72(3) . . ?
Br0C Bi02 Br03 91.93(3) . . ?
Br04 Bi02 Br03 175.27(3) . . ?
Br09 Bi02 Br03 92.48(3) . . ?
Br0C Bi02 Br08 89.79(3) . . ?
Br04 Bi02 Br08 88.60(3) . . ?
Br09 Bi02 Br08 174.64(3) . . ?
Br03 Bi02 Br08 90.87(3) . . ?
Br0C Bi02 Br08 174.98(3) . 2_676 ?
Br04 Bi02 Br08 88.21(3) . 2_676 ?
Br09 Bi02 Br08 90.67(3) . 2_676 ?
Br03 Bi02 Br08 87.06(3) . 2_676 ?
Br08 Bi02 Br08 85.31(3) . 2_676 ?
Bi01 Br07 Bi01 93.16(3) . 2_566 ?
Bi02 Br08 Bi02 94.69(3) . 2_676 ?
N00D C3H C4K 114.9(11) . . ?
C2 C00I C00M 114.9(13) . . ?
C2 C00I C16 110.4(12) . . ?
C00M C00I C16 105.7(12) . . ?
C2 C00I C1 111.1(13) . . ?
C00M C00I C1 108.7(11) . . ?
C16 C00I C1 105.6(12) . . ?
C11 C8J C10 114.8(13) . . ?
C11 C8J C9 109.9(12) . . ?
C10 C8J C9 117.7(13) . . ?
C11 C8J C17 101.5(13) . . ?
C10 C8J C17 107.4(12) . . ?
C9 C8J C17 103.6(12) . . ?
C3H C4K C7 110.6(12) . . ?
C3H C4K C5O 111.2(11) . . ?
C7 C4K C5O 110.7(12) . . ?
C3H C4K C6 105.6(12) . . ?
C7 C4K C6 109.3(12) . . ?
C5O C4K C6 109.3(12) . . ?
C15 C12L C00N 113.3(13) . . ?
C15 C12L C14 109.6(12) . . ?
C00N C12L C14 104.4(12) . . ?
C15 C12L C13 114.6(13) . . ?
C00N C12L C13 109.6(12) . . ?
C14 C12L C13 104.4(12) . . ?
N00G C00M C00I 116.6(12) . . ?
N00E C00N C12L 113.5(11) . . ?
N00F C9 C8J 116.6(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
Bi01 Br0B 2.7076(12) . ?
Bi01 Br0A 2.7782(10) . ?
Bi01 Br06 2.7841(9) . ?
Bi01 Br05 2.9184(10) . ?
Bi01 Br07 3.0015(10) . ?
Bi01 Br07 3.0754(12) 2_566 ?
Bi02 Br0C 2.6995(13) . ?
Bi02 Br04 2.7749(10) . ?
Bi02 Br09 2.7862(10) . ?
Bi02 Br03 2.9298(10) . ?
Bi02 Br08 3.0014(10) . ?
Bi02 Br08 3.0951(12) 2_676 ?
N00D C3H 1.498(14) . ?
N00E C00N 1.496(15) . ?
N00F C9 1.473(15) . ?
N00G C00M 1.475(15) . ?
C3H C4K 1.504(18) . ?
C00I C2 1.484(19) . ?
C00I C00M 1.517(18) . ?
C00I C16 1.530(19) . ?
C00I C1 1.537(18) . ?
C8J C11 1.433(19) . ?
C8J C10 1.499(19) . ?
C8J C9 1.500(18) . ?
C8J C17 1.51(2) . ?
C4K C7 1.508(18) . ?
C4K C5O 1.534(18) . ?
C4K C6 1.536(18) . ?
C12L C15 1.431(18) . ?
C12L C00N 1.498(19) . ?
C12L C14 1.518(19) . ?
C12L C13 1.540(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9B Br08 0.99 3.03 3.835(14) 138.9 1_545 yes
C00N H00P Br03 0.99 2.99 3.635(15) 123.5 . yes
C00N H00O Br0B 0.99 3.01 3.982(15) 166.8 . yes
C00M H00M Br07 0.99 2.97 3.787(14) 141.0 1_655 yes
C3H H3H2 Br0C 0.99 3.04 4.009(14) 165.8 . yes
C3H H3H1 Br05 0.99 3.02 3.659(14) 123.3 1_655 yes
N00G H00L Br06 0.91 2.60 3.423(8) 150.2 1_655 yes
N00G H00K Br05 0.91 2.74 3.488(8) 140.0 2_666 yes
N00G H00K Br04 0.91 2.97 3.534(8) 122.0 1_545 yes
N00G H00J Br09 0.91 2.61 3.485(8) 162.8 1_545 yes
N00F H00I Br0A 0.91 2.71 3.514(8) 148.4 . yes
N00F H00H Br06 0.91 2.83 3.503(8) 131.7 . yes
N00F H00H Br03 0.91 2.81 3.496(9) 133.4 2_666 yes
N00F H00G Br04 0.91 2.55 3.438(8) 166.4 1_545 yes
N00E H00F Br05 0.91 2.44 3.340(8) 167.8 . yes
N00E H00E Br0A 0.91 2.99 3.585(8) 124.7 . yes
N00E H00E Br04 0.91 2.93 3.438(9) 116.8 2_676 yes
N00E H00E Br03 0.91 2.66 3.333(8) 131.2 . yes
N00E H00D Br08 0.91 2.64 3.463(8) 150.8 . yes
N00D H00C Br07 0.91 2.66 3.477(7) 150.0 1_655 yes
N00D H00B Br09 0.91 2.96 3.555(8) 124.9 . yes
N00D H00B Br06 0.91 2.93 3.478(8) 120.2 2_666 yes
N00D H00B Br05 0.91 2.67 3.326(7) 129.8 1_655 yes
N00D H00A Br03 0.91 2.45 3.344(7) 166.1 . yes
