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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/1/57/08/1570837.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_1570837
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           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-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                 90.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0513(2)
_cell_length_b                   8.0055(2)
_cell_length_c                   14.1660(3)
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3740
_cell_measurement_theta_min      4.8300
_cell_volume                     1026.47(4)
_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      100.01(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11210
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.271
_diffrn_reflns_theta_min         4.886
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    25.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44545
_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    2.572
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.560
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0524
_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)+(0.0684P)²+20.8965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2060
_reflns_number_total             2100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06845e2.cif
_cod_data_source_block           CdBr_apim2_100K
_cod_depositor_comments
'Adding full bibliography for 1570834--1570839.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570837
_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+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
Cd1 Cd 0.00214(6) 0.27040(8) 0.24067(4) 0.0190(2) Uani 1 1 d . . . . .
Br1 Br -0.15203(11) 0.50989(11) 0.14737(7) 0.0261(3) Uani 1 1 d . . . . .
Br2 Br 0.12103(11) 0.52383(11) 0.36763(6) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.2423(10) 0.2473(10) 0.0705(6) 0.0227(17) Uani 1 1 d . . . . .
H1 H 0.169222 0.219079 0.027103 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3516(11) 0.3237(17) 0.1981(7) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.366747 0.358574 0.259999 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4609(11) 0.3022(16) 0.1322(7) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.561981 0.317109 0.140636 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4552(11) 0.2217(14) -0.0422(7) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.405486 0.289491 -0.089272 0.040 Uiso 1 1 calc R U . . .
H4B H 0.440574 0.105313 -0.058822 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6147(10) 0.2598(11) -0.0435(6) 0.0247(18) Uani 1 1 d . . . . .
H5A H 0.663211 0.193611 0.004845 0.030 Uiso 1 1 calc R U . . .
H5B H 0.628319 0.376539 -0.027327 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6902(10) 0.2257(12) -0.1388(7) 0.030(2) Uani 1 1 d . . . . .
H6A H 0.677410 0.109073 -0.155371 0.035 Uiso 1 1 calc R U . . .
H6B H 0.643319 0.292737 -0.187368 0.035 Uiso 1 1 calc R U . . .
N1 N 0.2174(8) 0.2865(10) 0.1595(5) 0.0247(16) Uani 1 1 d . . . . .
N2 N 0.3891(9) 0.2537(10) 0.0508(5) 0.0243(16) Uani 1 1 d . . . . .
N3 N 0.8461(9) 0.2645(10) -0.1354(5) 0.0265(16) Uani 1 1 d . . . . .
H3A H 0.883623 0.205314 -0.087840 0.032 Uiso 1 1 calc R U . . .
H3B H 0.852895 0.371350 -0.118550 0.032 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 0.0181 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 159.1(3) . 4_466 ?
N1 Cd1 Br1 98.9(2) . . ?
N3 Cd1 Br1 98.3(2) 4_466 . ?
N1 Cd1 Br2 96.09(19) . 2_545 ?
N3 Cd1 Br2 95.2(2) 4_466 2_545 ?
Br1 Cd1 Br2 91.59(3) . 2_545 ?
N1 Cd1 Br2 87.53(19) . . ?
N3 Cd1 Br2 80.7(2) 4_466 . ?
Br1 Cd1 Br2 89.88(3) . . ?
Br2 Cd1 Br2 175.84(3) 2_545 . ?
N1 Cd1 Br1 85.3(2) . 2_545 ?
N3 Cd1 Br1 77.5(2) 4_466 2_545 ?
Br1 Cd1 Br1 175.74(2) . 2_545 ?
Br2 Cd1 Br1 88.74(3) 2_545 2_545 ?
Br2 Cd1 Br1 89.50(3) . 2_545 ?
Cd1 Br1 Cd1 90.11(2) . 2 ?
Cd1 Br2 Cd1 90.37(2) 2 . ?
N1 C1 N2 110.8(7) . . ?
N1 C2 C3 110.0(8) . . ?
C2 C3 N2 105.4(8) . . ?
N2 C4 C5 112.0(8) . . ?
C4 C5 C6 114.2(8) . . ?
N3 C6 C5 111.6(8) . . ?
C1 N1 C2 106.4(7) . . ?
C1 N1 Cd1 128.3(6) . . ?
C2 N1 Cd1 125.0(6) . . ?
C1 N2 C3 107.4(8) . . ?
C1 N2 C4 125.2(8) . . ?
C3 N2 C4 127.3(8) . . ?
C6 N3 Cd1 123.8(6) . 4_665 ?
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 2.268(7) . ?
Cd1 N3 2.273(8) 4_466 ?
Cd1 Br1 2.7137(10) . ?
Cd1 Br2 2.7364(10) 2_545 ?
Cd1 Br2 2.9159(10) . ?
Cd1 Br1 2.9494(10) 2_545 ?
C1 N1 1.318(12) . ?
C1 N2 1.360(12) . ?
C2 N1 1.365(12) . ?
C2 C3 1.373(14) . ?
C3 N2 1.378(12) . ?
C4 N2 1.471(12) . ?
C4 C5 1.475(13) . ?
C5 C6 1.539(13) . ?
C6 N3 1.446(12) . ?
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 H3A Br2 0.89 2.90 3.394(8) 117.1 4_665
C5 H5A Br2 0.97 2.99 3.934(9) 166.1 2_645
C4 H4A Br1 0.97 2.92 3.789(11) 150.0 3_565
C3 H3 Br1 0.93 3.02 3.883(10) 156.1 1_655
C2 H2 Br2 0.93 3.01 3.564(11) 120.1 .
C1 H1 Br2 0.93 3.01 3.764(9) 139.0 4_565
C1 H1 Br2 0.93 3.01 3.764(9) 139.0 4_565
C2 H2 Br2 0.93 3.01 3.564(11) 120.1 .
C3 H3 Br1 0.93 3.02 3.883(10) 156.1 1_655
C4 H4A Br1 0.97 2.92 3.789(11) 150.0 3_565
C5 H5A Br2 0.97 2.99 3.934(9) 166.1 2_645
N3 H3A Br2 0.89 2.90 3.394(8) 117.1 4_665
