#------------------------------------------------------------------------------
#$Date: 2022-05-03 02:13:46 +0300 (Tue, 03 May 2022) $
#$Revision: 274813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710138.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_7710138
loop_
_publ_author_name
'Ren , Rui-Ying'
'Su, Chang-Yuan'
'Shao , Ting'
'Zhang, Zhixu'
'Huang, Pei-Zhi'
'Zhang, Yi'
'Jia, Qiang-Qiang'
'Fu, Da-Wei'
_publ_section_title
;
 Dehydration-activated structural phase transition in a two-dimensional
 hybrid double perovskite
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00991A
_journal_year                    2022
_chemical_formula_sum            'C24 H56 Bi Cu I8 N4'
_chemical_formula_weight         1688.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-16 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.149(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.313(3)
_cell_length_b                   9.211(4)
_cell_length_c                   26.573(10)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.34
_cell_volume                     2279.0(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      400(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    9.759
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_refine_diff_density_max         4.605
_refine_diff_density_min         -4.402
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1817P)²+60.8862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3498
_refine_ls_wR_factor_ref         0.3673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3360
_reflns_number_total             4672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00991a2.cif
_cod_data_source_block           P21-C
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710138
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Bi1 Bi 1.000000 0.500000 0.500000 0.0730(5) Uani 1 2 d S U P . .
Cu1 Cu 0.500000 0.000000 0.500000 0.207(5) Uani 1 2 d S U P . .
I1 I 1.0269(3) 0.4961(3) 0.38431(8) 0.1166(9) Uani 1 1 d . U . . .
I2 I 0.7273(2) 0.6897(3) 0.49464(9) 0.1111(8) Uani 1 1 d . U . . .
I3 I 0.8121(3) 0.2239(3) 0.49386(9) 0.1107(8) Uani 1 1 d . U . . .
I4 I 0.4781(2) -0.0075(2) 0.40978(9) 0.1007(7) Uani 1 1 d . U . . .
C1 C 0.495(6) 0.554(3) 0.369(2) 0.176(8) Uani 1 1 d D U . . .
H1 H 0.587066 0.603685 0.373372 0.211 Uiso 1 1 calc R U . . .
C2 C 0.435(6) 0.605(6) 0.3189(19) 0.177(8) Uani 1 1 d . U . . .
H2A H 0.438692 0.710106 0.317479 0.212 Uiso 1 1 calc R U . . .
H2B H 0.335332 0.575529 0.315400 0.212 Uiso 1 1 calc R U . . .
C3 C 0.519(6) 0.543(3) 0.276(2) 0.179(8) Uani 1 1 d D U . . .
H3A H 0.602079 0.603970 0.270808 0.215 Uiso 1 1 calc R U . . .
H3B H 0.459618 0.546633 0.245788 0.215 Uiso 1 1 calc R U . . .
C4 C 0.570(5) 0.389(3) 0.283(2) 0.179(8) Uani 1 1 d D U . . .
H4A H 0.490717 0.323742 0.276462 0.214 Uiso 1 1 calc R U . . .
H4B H 0.643866 0.369148 0.258860 0.214 Uiso 1 1 calc R U . . .
C5 C 0.626(6) 0.362(6) 0.3319(19) 0.178(8) Uani 1 1 d . U . . .
H5A H 0.713743 0.417653 0.336426 0.213 Uiso 1 1 calc R U . . .
H5B H 0.652660 0.259754 0.333764 0.213 Uiso 1 1 calc R U . . .
C6 C 0.526(6) 0.396(3) 0.377(2) 0.177(8) Uani 1 1 d D U . . .
H6A H 0.438943 0.338195 0.374737 0.212 Uiso 1 1 calc R U . . .
H6B H 0.574415 0.378661 0.408730 0.212 Uiso 1 1 calc R U . . .
N1 N 0.406(4) 0.606(5) 0.4092(14) 0.170(9) Uani 1 1 d . U . . .
H1A H 0.320705 0.563178 0.407400 0.255 Uiso 1 1 calc R U . . .
H1B H 0.394910 0.701917 0.406322 0.255 Uiso 1 1 calc R U . . .
H1C H 0.448455 0.585999 0.438712 0.255 Uiso 1 1 calc R U . . .
C7 C 1.020(8) 0.972(7) 0.371(3) 0.192(9) Uani 1 1 d . U . . .
H7 H 1.063346 0.875523 0.369513 0.230 Uiso 1 1 calc R U . . .
C8 C 1.089(7) 1.088(7) 0.319(2) 0.194(9) Uani 1 1 d . U . . .
H8A H 1.042986 1.182560 0.317496 0.233 Uiso 1 1 calc R U . . .
H8B H 1.192389 1.098206 0.320289 0.233 Uiso 1 1 calc R U . . .
C9 C 1.033(8) 0.979(6) 0.277(3) 0.193(9) Uani 1 1 d . U . . .
H9A H 1.063970 1.013570 0.244180 0.232 Uiso 1 1 calc R U . . .
H9B H 1.074437 0.884314 0.282541 0.232 Uiso 1 1 calc R U . . .
C10 C 0.878(8) 0.968(6) 0.276(3) 0.193(9) Uani 1 1 d . U . . .
H10A H 0.833639 1.062648 0.272514 0.232 Uiso 1 1 calc R U . . .
H10B H 0.844598 0.906098 0.248706 0.232 Uiso 1 1 calc R U . . .
C11 C 0.848(7) 0.908(7) 0.321(2) 0.192(9) Uani 1 1 d . U . . .
H11A H 0.876638 0.807273 0.319083 0.231 Uiso 1 1 calc R U . . .
H11B H 0.743975 0.908368 0.323280 0.231 Uiso 1 1 calc R U . . .
C12 C 0.905(8) 0.964(7) 0.372(3) 0.191(9) Uani 1 1 d . U . . .
H12A H 0.864176 1.058441 0.378988 0.229 Uiso 1 1 calc R U . . .
H12B H 0.878287 0.897799 0.398468 0.229 Uiso 1 1 calc R U . . .
N2 N 1.105(5) 1.072(5) 0.4088(17) 0.190(10) Uani 1 1 d . U . . .
H2C H 1.064467 1.159661 0.409563 0.285 Uiso 1 1 calc R U . . .
H2D H 1.195703 1.080891 0.399029 0.285 Uiso 1 1 calc R U . . .
H2E H 1.103909 1.033013 0.439389 0.285 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
I2 Bi1 I2 180.0 . 3_766 ?
I2 Bi1 I3 89.93(7) . . ?
I2 Bi1 I3 90.07(7) 3_766 . ?
I2 Bi1 I3 90.07(7) . 3_766 ?
I2 Bi1 I3 89.93(7) 3_766 3_766 ?
I3 Bi1 I3 180.0 . 3_766 ?
I2 Bi1 I1 87.49(7) . 3_766 ?
I2 Bi1 I1 92.51(7) 3_766 3_766 ?
I3 Bi1 I1 90.28(6) . 3_766 ?
I3 Bi1 I1 89.72(6) 3_766 3_766 ?
I2 Bi1 I1 92.51(7) . . ?
I2 Bi1 I1 87.49(7) 3_766 . ?
I3 Bi1 I1 89.72(6) . . ?
I3 Bi1 I1 90.28(6) 3_766 . ?
I1 Bi1 I1 180.0 3_766 . ?
I4 Cu1 I4 180.0 3_656 . ?
I4 Cu1 I3 88.63(7) 3_656 . ?
I4 Cu1 I3 91.37(7) . . ?
Bi1 I3 Cu1 159.04(9) . . ?
N1 C1 C2 110(4) . . ?
N1 C1 C6 110(4) . . ?
C2 C1 C6 119(4) . . ?
C1 C2 C3 111(5) . . ?
C2 C3 C4 116(4) . . ?
C5 C4 C3 113(4) . . ?
C4 C5 C6 117(5) . . ?
C1 C6 C5 102(4) . . ?
C12 C7 N2 121(7) . . ?
C12 C7 C8 115(7) . . ?
N2 C7 C8 88(4) . . ?
C9 C8 C7 93(5) . . ?
C10 C9 C8 112(6) . . ?
C11 C10 C9 104(6) . . ?
C10 C11 C12 125(6) . . ?
C7 C12 C11 109(8) . . ?
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
Bi1 I2 3.084(2) . ?
Bi1 I2 3.084(2) 3_766 ?
Bi1 I3 3.090(2) . ?
Bi1 I3 3.090(2) 3_766 ?
Bi1 I1 3.089(2) 3_766 ?
Bi1 I1 3.090(2) . ?
Cu1 I4 2.403(3) 3_656 ?
Cu1 I4 2.403(3) . ?
Cu1 I3 3.570(2) . ?
C1 N1 1.45(6) . ?
C1 C2 1.51(7) . ?
C1 C6 1.5000(12) . ?
C2 C3 1.51(6) . ?
C3 C4 1.5000(12) . ?
C4 C5 1.41(6) . ?
C5 C6 1.56(7) . ?
C7 C12 1.07(8) . ?
C7 N2 1.57(8) . ?
C7 C8 1.86(9) . ?
C8 C9 1.59(8) . ?
C9 C10 1.44(8) . ?
C10 C11 1.35(8) . ?
C11 C12 1.53(8) . ?
