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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/1/57/08/1570836.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_1570836
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 Cd Cl2 N3'
_chemical_formula_weight         308.48
_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                 91.575(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1135(3)
_cell_length_b                   7.7569(3)
_cell_length_c                   8.8801(4)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    282.01(10)
_cell_measurement_theta_max      75.6560
_cell_measurement_theta_min      4.9620
_cell_volume                     489.81(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      282.01(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_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  0.0551
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4332
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.735
_diffrn_reflns_theta_min         4.982
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    22.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.383
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1536P)²+1.2622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1012
_reflns_number_total             1062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06845e2.cif
_cod_data_source_block           CdCl_apim2_282K
_cod_depositor_comments
'Adding full bibliography for 1570834--1570839.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1570836
_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 0.47643(10) 0.250000 0.00077(6) 0.0377(4) Uani 1 2 d S T P . .
Cl1 Cl 0.2939(3) 0.4935(2) -0.1378(3) 0.0522(6) Uani 1 1 d . . . . .
N1 N 0.3125(13) 0.250000 0.2167(10) 0.047(2) Uani 1 2 d S T P . .
N2 N 0.1002(12) 0.250000 0.3900(10) 0.039(2) Uani 1 2 d S T P . .
N3 N -0.2658(14) 0.250000 0.8504(11) 0.053(2) Uani 1 2 d S T P . .
H3A H -0.197813 0.341895 0.877180 0.063 Uiso 0.5 1 calc R U P . .
H3B H -0.197813 0.158105 0.877180 0.063 Uiso 0.5 1 calc R U P . .
C6 C -0.2769(16) 0.250000 0.6883(12) 0.047(3) Uani 1 2 d S T P . .
H6A H -0.345681 0.351131 0.653660 0.057 Uiso 0.5 1 calc R U P . .
H6B H -0.345681 0.148869 0.653660 0.057 Uiso 0.5 1 calc R U P . .
C5 C -0.0835(17) 0.250000 0.6208(13) 0.047(3) Uani 1 2 d S T P . .
H5A H -0.015364 0.350928 0.656698 0.057 Uiso 0.5 1 calc R U P . .
H5B H -0.015364 0.149072 0.656698 0.057 Uiso 0.5 1 calc R U P . .
C1 C 0.1384(17) 0.250000 0.2419(11) 0.044(2) Uani 1 2 d S T P . .
H1 H 0.045740 0.250000 0.165943 0.053 Uiso 1 2 calc R U P . .
C3 C 0.393(2) 0.250000 0.3546(18) 0.083(4) Uani 1 2 d S TU P . .
H3 H 0.522558 0.250000 0.371927 0.100 Uiso 1 2 calc R U P . .
C2 C 0.269(2) 0.250000 0.4650(13) 0.085(6) Uani 1 2 d S T P . .
H2 H 0.293023 0.250000 0.568477 0.102 Uiso 1 2 calc R U P . .
C4 C -0.0860(16) 0.250000 0.4536(12) 0.056(3) Uani 1 2 d S T P . .
H4A H -0.153926 0.149038 0.417568 0.067 Uiso 0.5 1 calc R U P . .
H4B H -0.153925 0.350962 0.417568 0.067 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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
H H 0.0000 0.0000 '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 158.0(4) . 1_654 ?
N1 Cd1 Cl1 97.99(17) . . ?
N3 Cd1 Cl1 97.00(17) 1_654 . ?
N1 Cd1 Cl1 97.99(17) . 4_565 ?
N3 Cd1 Cl1 97.00(18) 1_654 4_565 ?
Cl1 Cd1 Cl1 93.90(8) . 4_565 ?
N1 Cd1 Cl1 86.60(18) . 3_665 ?
N3 Cd1 Cl1 77.83(18) 1_654 3_665 ?
Cl1 Cd1 Cl1 88.14(6) . 3_665 ?
Cl1 Cd1 Cl1 174.66(3) 4_565 3_665 ?
N1 Cd1 Cl1 86.60(18) . 2_645 ?
N3 Cd1 Cl1 77.83(18) 1_654 2_645 ?
Cl1 Cd1 Cl1 174.66(3) . 2_645 ?
Cl1 Cd1 Cl1 88.13(6) 4_565 2_645 ?
Cl1 Cd1 Cl1 89.42(8) 3_665 2_645 ?
Cd1 Cl1 Cd1 91.87(6) . 3_665 ?
C1 N1 C3 103.6(10) . . ?
C1 N1 Cd1 132.6(8) . . ?
C3 N1 Cd1 123.8(9) . . ?
C1 N2 C2 106.2(9) . . ?
C1 N2 C4 126.0(9) . . ?
C2 N2 C4 127.8(9) . . ?
C6 N3 Cd1 123.9(7) . 1_456 ?
N3 C6 C5 111.7(9) . . ?
C4 C5 C6 114.2(10) . . ?
N1 C1 N2 113.4(10) . . ?
C2 C3 N1 113.4(13) . . ?
C3 C2 N2 103.5(11) . . ?
N2 C4 C5 113.8(10) . . ?
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 2.272(8) . ?
Cd1 N3 2.298(10) 1_654 ?
Cd1 Cl1 2.5844(19) . ?
Cd1 Cl1 2.5844(19) 4_565 ?
Cd1 Cl1 2.829(2) 3_665 ?
Cd1 Cl1 2.829(2) 2_645 ?
N1 C1 1.265(15) . ?
N1 C3 1.337(17) . ?
N2 C1 1.350(13) . ?
N2 C2 1.358(15) . ?
N2 C4 1.454(13) . ?
N3 C6 1.440(13) . ?
C6 C5 1.516(15) . ?
C5 C4 1.484(15) . ?
C3 C2 1.34(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N3 C6 C5 180.000(2) 1_456 . . . ?
N3 C6 C5 C4 180.000(2) . . . . ?
C3 N1 C1 N2 0.000(1) . . . . ?
Cd1 N1 C1 N2 180.000(1) . . . . ?
C2 N2 C1 N1 0.000(1) . . . . ?
C4 N2 C1 N1 180.000(1) . . . . ?
C1 N1 C3 C2 0.000(2) . . . . ?
Cd1 N1 C3 C2 180.000(2) . . . . ?
N1 C3 C2 N2 0.000(2) . . . . ?
C1 N2 C2 C3 0.000(2) . . . . ?
C4 N2 C2 C3 180.000(2) . . . . ?
C1 N2 C4 C5 180.000(2) . . . . ?
C2 N2 C4 C5 0.000(2) . . . . ?
C6 C5 C4 N2 180.000(2) . . . . ?
