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#$Date: 2024-04-05 01:46:34 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570838.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_1570838
loop_
_publ_author_name
'Xiao, Guowei'
'Ma, Yu-Juan'
'Qi, Zhenhong'
'Fang, Xiaoyu'
'Chen, Tianhong'
'Yan, Dongpeng'
_publ_section_title
;
 A flexible ligand and halogen engineering enable one phosphor-based
 full-color persistent luminescence in hybrid perovskitoids.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3625
_journal_page_last               3632
_journal_paper_doi               10.1039/d3sc06845e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C6 H11 Br2 Cd N3 O0'
_chemical_formula_weight         397.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.782(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2184(2)
_cell_length_b                   8.1651(2)
_cell_length_c                   8.9205(2)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    282(2)
_cell_measurement_theta_max      75.5150
_cell_measurement_theta_min      6.0950
_cell_volume                     525.72(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      282(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.772
_diffrn_reflns_theta_min         4.958
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    25.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0491
_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)+(0.0780P)²+2.7175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1108
_reflns_number_total             1137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06845e2.cif
_cod_data_source_block           CdBr_apim2_282K
_cod_depositor_comments
'Adding full bibliography for 1570834--1570839.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1570838
_shelx_shelxl_version_number     2016/6
_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'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.47343(9) 0.250000 1.00065(6) 0.0399(3) Uani 1 2 d S T P . .
Br1 Br 0.71983(11) -0.00767(9) 0.86382(10) 0.0510(3) Uani 1 1 d . . . . .
C1 C 0.1439(13) 0.250000 0.7530(10) 0.046(2) Uani 1 2 d S T P . .
H1 H 0.054452 0.250000 0.827083 0.056 Uiso 1 2 calc R U P . .
C2 C 0.3994(14) 0.250000 0.6437(12) 0.080(5) Uani 1 2 d S T P . .
H2 H 0.526520 0.250000 0.628294 0.096 Uiso 1 2 calc R U P . .
C3 C 0.2700(15) 0.250000 0.5341(11) 0.075(5) Uani 1 2 d S T P . .
H3 H 0.290127 0.250000 0.431384 0.090 Uiso 1 2 calc R U P . .
C4 C -0.0819(18) 0.250000 0.5378(16) 0.098(6) Uani 1 2 d S T P . .
H4A H -0.146766 0.154248 0.574290 0.117 Uiso 0.5 1 calc R U P . .
H4B H -0.146766 0.345752 0.574290 0.117 Uiso 0.5 1 calc R U P . .
C5 C -0.0926(17) 0.250000 0.3862(15) 0.069(4) Uani 1 2 d S T P . .
H5A H -0.026427 0.154439 0.350681 0.083 Uiso 0.5 1 calc R U P . .
H5B H -0.026427 0.345560 0.350681 0.083 Uiso 0.5 1 calc R U P . .
C6 C -0.2841(16) 0.250000 0.3115(12) 0.065(3) Uani 1 2 d S T P . .
H6A H -0.351755 0.154021 0.344079 0.078 Uiso 0.5 1 calc R U P . .
H6B H -0.351754 0.345979 0.344079 0.078 Uiso 0.5 1 calc R U P . .
N1 N 0.3190(10) 0.250000 0.7789(8) 0.0397(17) Uani 1 2 d S T P . .
N2 N 0.1057(11) 0.250000 0.6030(9) 0.051(2) Uani 1 2 d S T P . .
N3 N -0.2769(14) 0.250000 0.1568(11) 0.069(3) Uani 1 2 d S T P . .
H3A H -0.210083 0.162772 0.131913 0.083 Uiso 0.5 1 calc R U P . .
H3B H -0.210083 0.337228 0.131913 0.083 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
N1 Cd1 N3 156.8(3) . 1_656 ?
N1 Cd1 Br1 98.03(13) . 3_657 ?
N3 Cd1 Br1 97.80(18) 1_656 3_657 ?
N1 Cd1 Br1 98.03(13) . 2_657 ?
N3 Cd1 Br1 97.80(17) 1_656 2_657 ?
Br1 Cd1 Br1 93.59(4) 3_657 2_657 ?
N1 Cd1 Br1 86.12(14) . . ?
N3 Cd1 Br1 77.32(18) 1_656 . ?
Br1 Cd1 Br1 88.93(2) 3_657 . ?
Br1 Cd1 Br1 174.79(2) 2_657 . ?
N1 Cd1 Br1 86.12(14) . 4_565 ?
N3 Cd1 Br1 77.32(18) 1_656 4_565 ?
Br1 Cd1 Br1 174.79(2) 3_657 4_565 ?
Br1 Cd1 Br1 88.93(2) 2_657 4_565 ?
Br1 Cd1 Br1 88.20(3) . 4_565 ?
Cd1 Br1 Cd1 91.07(2) 3_657 . ?
N1 C1 N2 111.3(8) . . ?
C3 C2 N1 110.4(9) . . ?
C2 C3 N2 106.1(9) . . ?
C5 C4 N2 115.9(12) . . ?
C4 C5 C6 118.4(12) . . ?
N3 C6 C5 112.9(11) . . ?
C1 N1 C2 105.9(8) . . ?
C1 N1 Cd1 129.2(6) . . ?
C2 N1 Cd1 124.9(6) . . ?
C3 N2 C1 106.3(8) . . ?
C3 N2 C4 129.4(10) . . ?
C1 N2 C4 124.3(9) . . ?
C6 N3 Cd1 125.0(8) . 1_454 ?
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
Cd1 N1 2.257(7) . ?
Cd1 N3 2.262(10) 1_656 ?
Cd1 Br1 2.7146(9) 3_657 ?
Cd1 Br1 2.7146(9) 2_657 ?
Cd1 Br1 3.0231(9) . ?
Cd1 Br1 3.0231(9) 4_565 ?
C1 N1 1.282(12) . ?
C1 N2 1.363(12) . ?
C2 C3 1.342(15) . ?
C2 N1 1.345(13) . ?
C3 N2 1.343(14) . ?
C4 C5 1.354(18) . ?
C4 N2 1.466(14) . ?
C5 C6 1.527(15) . ?
C6 N3 1.382(14) . ?
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
N3 H3B Br1 0.89 2.81 3.355(8) 121.1 4_464
N3 H3A Br1 0.89 2.81 3.355(8) 121.1 1_454
C4 H4B Br1 0.97 3.07 3.879(13) 142.0 4_465
C4 H4A Br1 0.97 3.07 3.879(13) 142.0 1_455
N3 H3B Br1 0.89 2.81 3.355(8) 121.1 4_464
N3 H3A Br1 0.89 2.81 3.355(8) 121.1 1_454
C4 H4B Br1 0.97 3.07 3.879(13) 142.0 4_465
C4 H4A Br1 0.97 3.07 3.879(13) 142.0 1_455
N3 H3B Br1 0.89 2.81 3.355(8) 121.1 4_464
N3 H3A Br1 0.89 2.81 3.355(8) 121.1 1_454
C4 H4B Br1 0.97 3.07 3.879(13) 142.0 4_465
C4 H4A Br1 0.97 3.07 3.879(13) 142.0 1_455
C4 H4A Br1 0.97 3.07 3.879(13) 142.0 1_455
C4 H4B Br1 0.97 3.07 3.879(13) 142.0 4_465
N3 H3A Br1 0.89 2.81 3.355(8) 121.1 1_454
N3 H3B Br1 0.89 2.81 3.355(8) 121.1 4_464
C4 H4A Br1 0.97 3.07 3.879(13) 142.0 1_455
C4 H4B Br1 0.97 3.07 3.879(13) 142.0 4_465
N3 H3A Br1 0.89 2.81 3.355(8) 121.1 1_454
N3 H3B Br1 0.89 2.81 3.355(8) 121.1 4_464
C4 H4A Br1 0.97 3.07 3.879(13) 142.0 1_455
C4 H4B Br1 0.97 3.07 3.879(13) 142.0 4_465
N3 H3A Br1 0.89 2.81 3.355(8) 121.1 1_454
N3 H3B Br1 0.89 2.81 3.355(8) 121.1 4_464
