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#$Date: 2024-04-05 00:46:34 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290841 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/08/1570839.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_1570839
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 O0'
_chemical_formula_weight         308.48
_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                 92.145(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9307(3)
_cell_length_b                   7.6716(2)
_cell_length_c                   14.0159(4)
_cell_measurement_reflns_used    7277
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      75.2050
_cell_measurement_theta_min      4.9300
_cell_volume                     959.60(5)
_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      99.97(15)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_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  0.0832
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.215
_diffrn_reflns_theta_min         4.955
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    22.945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24153
_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    2.135
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.271
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0600
_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)+(0.0981P)²+20.0324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1847
_reflns_number_total             1955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06845e2.cif
_cod_data_source_block           CdCl_apim2_100K
_cod_depositor_comments
'Adding full bibliography for 1570834--1570839.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570839
_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 0.00270(6) 0.23077(8) 0.74028(4) 0.0184(3) Uani 1 1 d . . . . .
Cl1 Cl -0.1513(2) -0.0109(3) 0.65327(16) 0.0235(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1231(3) -0.0227(3) 0.86182(15) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.2404(11) 0.2543(12) 0.5678(7) 0.0227(19) Uani 1 1 d . . . . .
H1 H 0.165300 0.285506 0.523282 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4620(11) 0.1944(14) 0.6327(7) 0.028(2) Uani 1 1 d . . . . .
H2 H 0.564485 0.177350 0.642585 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3520(11) 0.1730(14) 0.6978(7) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.368164 0.137094 0.760694 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4529(11) 0.2774(13) 0.4554(7) 0.0236(19) Uani 1 1 d . . . . .
H4A H 0.434407 0.397077 0.435966 0.028 Uiso 1 1 calc R U . . .
H4B H 0.404401 0.201790 0.408096 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6191(12) 0.2432(12) 0.4585(7) 0.024(2) Uani 1 1 d . . . . .
H5A H 0.636848 0.122835 0.476766 0.028 Uiso 1 1 calc R U . . .
H5B H 0.666679 0.316762 0.507034 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6910(11) 0.2774(13) 0.3636(7) 0.025(2) Uani 1 1 d . . . . .
H6A H 0.641362 0.207044 0.314354 0.030 Uiso 1 1 calc R U . . .
H6B H 0.677223 0.398954 0.346373 0.030 Uiso 1 1 calc R U . . .
N1 N 0.2165(9) 0.2123(10) 0.6564(6) 0.0236(16) Uani 1 1 d . . . . .
N2 N 0.3871(9) 0.2470(10) 0.5488(6) 0.0207(16) Uani 1 1 d . . . . .
N3 N 0.8504(10) 0.2369(11) 0.3677(6) 0.0259(18) Uani 1 1 d . . . . .
H3A H 0.858439 0.126088 0.385971 0.031 Uiso 1 1 calc R U . . .
H3B H 0.891047 0.300590 0.415006 0.031 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'
Cl Cl 0.3639 0.7018 '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 159.6(3) . 4_466 ?
N1 Cd1 Cl1 98.8(2) . . ?
N3 Cd1 Cl1 97.1(2) 4_466 . ?
N1 Cd1 Cl2 96.6(2) . 2_556 ?
N3 Cd1 Cl2 95.3(2) 4_466 2_556 ?
Cl1 Cd1 Cl2 92.91(7) . 2_556 ?
N1 Cd1 Cl2 87.7(2) . . ?
N3 Cd1 Cl2 79.9(2) 4_466 . ?
Cl1 Cd1 Cl2 88.52(7) . . ?
Cl2 Cd1 Cl2 175.22(4) 2_556 . ?
N1 Cd1 Cl1 85.9(2) . 2_556 ?
N3 Cd1 Cl1 77.9(2) 4_466 2_556 ?
Cl1 Cd1 Cl1 175.05(3) . 2_556 ?
Cl2 Cd1 Cl1 87.97(7) 2_556 2_556 ?
Cl2 Cd1 Cl1 90.22(7) . 2_556 ?
Cd1 Cl1 Cd1 91.33(7) . 2_546 ?
Cd1 Cl2 Cd1 91.28(6) 2_546 . ?
N1 C1 N2 111.8(8) . . ?
C3 C2 N2 105.2(9) . . ?
N1 C3 C2 109.7(9) . . ?
N2 C4 C5 111.8(8) . . ?
C4 C5 C6 113.1(8) . . ?
N3 C6 C5 111.9(8) . . ?
C1 N1 C3 106.6(8) . . ?
C1 N1 Cd1 130.0(7) . . ?
C3 N1 Cd1 122.9(6) . . ?
C1 N2 C2 106.6(8) . . ?
C1 N2 C4 126.2(8) . . ?
C2 N2 C4 127.0(8) . . ?
C6 N3 Cd1 123.5(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 2.284(8) . ?
Cd1 N3 2.298(8) 4_466 ?
Cd1 Cl1 2.586(2) . ?
Cd1 Cl2 2.601(2) 2_556 ?
Cd1 Cl2 2.775(2) . ?
Cd1 Cl1 2.787(2) 2_556 ?
C1 N1 1.309(13) . ?
C1 N2 1.347(13) . ?
C2 C3 1.375(14) . ?
C2 N2 1.390(12) . ?
C3 N1 1.356(13) . ?
C4 N2 1.474(12) . ?
C4 C5 1.506(14) . ?
C5 C6 1.521(13) . ?
C6 N3 1.456(12) . ?
