# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdCl_apim1
_database_code_depnum_ccdc_archive 'CCDC 2253383'
loop_
_audit_author_name
_audit_author_address
'Yu-Juan Ma'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Cd Cl3 N3'
_chemical_formula_weight         344.94

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.6542(2)
_cell_length_b                   8.5911(3)
_cell_length_c                   16.6247(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.622(3)
_cell_angle_gamma                90
_cell_volume                     1089.65(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    9644
_cell_measurement_theta_min      5.0790
_cell_measurement_theta_max      75.4890

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    22.498
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12133
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.148
_diffrn_reflns_theta_max         76.272
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2249
_reflns_number_gt                2225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+21.4518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2249
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.21284(5) 0.02943(5) 0.30264(3) 0.01189(17) Uani 1 1 d . . . . .
Cl1 Cl 0.09790(19) 0.14214(18) 0.15661(9) 0.0142(3) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 -0.0906(3) 0.250000 0.0201(5) Uani 1 2 d S T P . .
Cl3 Cl 0.2795(2) -0.0953(2) 0.44208(9) 0.0196(4) Uani 1 1 d . . . . .
Cl4 Cl 0.000000 -0.2087(3) 0.250000 0.0140(4) Uani 1 2 d S T P . .
C1 C 0.4872(8) 0.3037(8) 0.3515(4) 0.0151(13) Uani 1 1 d . . . . .
H1 H 0.576379 0.231138 0.361744 0.018 Uiso 1 1 calc R U . . .
C2 C 0.2336(9) 0.4091(9) 0.3231(4) 0.0160(13) Uani 1 1 d . . . . .
H2 H 0.114058 0.420854 0.309619 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3493(9) 0.5268(8) 0.3361(4) 0.0142(13) Uani 1 1 d . . . . .
H3 H 0.325153 0.632830 0.333835 0.017 Uiso 1 1 calc R U . . .
C4 C 0.6761(9) 0.5406(8) 0.3710(4) 0.0163(14) Uani 1 1 d . . . . .
H4A H 0.679031 0.630637 0.335939 0.020 Uiso 1 1 calc R U . . .
H4B H 0.772050 0.472575 0.359476 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7019(10) 0.5936(10) 0.4583(4) 0.0227(16) Uani 1 1 d . . . . .
H5A H 0.699956 0.503852 0.493542 0.027 Uiso 1 1 calc R U . . .
H5B H 0.606172 0.661783 0.470046 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8754(10) 0.6797(9) 0.4748(4) 0.0213(15) Uani 1 1 d . . . . .
H6A H 0.902947 0.687788 0.532599 0.026 Uiso 1 1 calc R U . . .
H6B H 0.968066 0.620356 0.452578 0.026 Uiso 1 1 calc R U . . .
N1 N 0.3207(7) 0.2682(7) 0.3329(3) 0.0150(11) Uani 1 1 d . . . . .
N2 N 0.5099(7) 0.4581(7) 0.3535(3) 0.0146(11) Uani 1 1 d . . . . .
N3 N 0.8694(10) 0.8372(8) 0.4391(4) 0.0278(15) Uani 1 1 d . . . . .
H3A H 0.838136 0.830595 0.386522 0.042 Uiso 1 1 calc R U . . .
H3B H 0.974817 0.881040 0.446626 0.042 Uiso 1 1 calc R U . . .
H3C H 0.791675 0.894860 0.462805 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.253(6) . ?
Cd1 Cl3 2.5674(16) . ?
Cd1 Cl2 2.6401(10) . ?
Cd1 Cl1 2.6947(16) . ?
Cd1 Cl1 2.7043(15) 2 ?
Cd1 Cl4 2.7157(17) . ?
C1 N1 1.322(8) . ?
C1 N2 1.338(9) . ?
C2 C3 1.350(10) . ?
C2 N1 1.385(9) . ?
C3 N2 1.373(9) . ?
C4 N2 1.465(8) . ?
C4 C5 1.518(10) . ?
C5 C6 1.526(10) . ?
C6 N3 1.476(10) . ?

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 Cl3 97.82(15) . . ?
N1 Cd1 Cl2 97.45(15) . . ?
Cl3 Cd1 Cl2 91.50(5) . . ?
N1 Cd1 Cl1 87.77(15) . . ?
Cl3 Cd1 Cl1 171.94(5) . . ?
Cl2 Cd1 Cl1 93.54(4) . . ?
N1 Cd1 Cl1 86.10(15) . 2 ?
Cl3 Cd1 Cl1 92.18(5) . 2 ?
Cl2 Cd1 Cl1 174.50(4) . 2 ?
Cl1 Cd1 Cl1 82.37(5) . 2 ?
N1 Cd1 Cl4 163.21(15) . . ?
Cl3 Cd1 Cl4 92.68(5) . . ?
Cl2 Cd1 Cl4 95.33(5) . . ?
Cl1 Cd1 Cl4 80.59(4) . . ?
Cl1 Cd1 Cl4 80.42(4) 2 . ?
Cd1 Cl1 Cd1 82.85(4) . 2 ?
Cd1 Cl2 Cd1 134.03(9) 2_655 . ?
Cd1 Cl4 Cd1 82.25(6) 2 . ?
N1 C1 N2 110.8(6) . . ?
C3 C2 N1 109.4(6) . . ?
C2 C3 N2 106.0(6) . . ?
N2 C4 C5 112.3(6) . . ?
C4 C5 C6 111.2(6) . . ?
N3 C6 C5 111.9(6) . . ?
C1 N1 C2 105.7(6) . . ?
C1 N1 Cd1 126.2(5) . . ?
C2 N1 Cd1 127.2(4) . . ?
C1 N2 C3 108.0(6) . . ?
C1 N2 C4 126.4(6) . . ?
C3 N2 C4 125.6(6) . . ?

_refine_diff_density_max         6.454
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.255

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdBr_apim1
_database_code_depnum_ccdc_archive 'CCDC 2253384'
loop_
_audit_author_name
_audit_author_address
'Yu-Juan Ma'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Br3 Cd N3 O0'
_chemical_formula_weight         478.32

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   7.99480(10)
_cell_length_b                   8.67360(10)
_cell_length_c                   16.9504(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.696(2)
_cell_angle_gamma                90
_cell_volume                     1169.60(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    8992
_cell_measurement_theta_min      5.0820
_cell_measurement_theta_max      75.7190

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    26.664
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.07668
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13387
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.099
_diffrn_reflns_theta_max         76.700
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2383
_reflns_number_gt                2330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1205P)²+8.9705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2383
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.21220(6) 0.96996(5) 0.30547(3) 0.0139(2) Uani 1 1 d . . . . .
Br1 Br 0.09636(8) 0.85289(9) 0.15341(4) 0.0150(2) Uani 1 1 d . . . . .
Br2 Br 0.000000 1.22425(11) 0.250000 0.0154(3) Uani 1 2 d S T P . .
Br3 Br 0.500000 1.09444(12) 0.250000 0.0202(3) Uani 1 2 d S T P . .
Br4 Br 0.28337(10) 1.10365(8) 0.44806(4) 0.0192(2) Uani 1 1 d . . . . .
N1 N 0.3216(8) 0.7346(7) 0.3336(4) 0.0159(12) Uani 1 1 d . . . . .
N2 N 0.5085(8) 0.5475(7) 0.3537(4) 0.0163(12) Uani 1 1 d . . . . .
N3 N 0.8676(10) 0.1761(8) 0.4385(4) 0.0260(15) Uani 1 1 d . . . . .
H3C H 0.792372 0.117486 0.459734 0.039 Uiso 1 1 calc R U . . .
H3D H 0.969377 0.134893 0.448755 0.039 Uiso 1 1 calc R U . . .
H3E H 0.841724 0.181800 0.386333 0.039 Uiso 1 1 calc R U . . .
C1 C 0.2418(9) 0.5939(8) 0.3241(4) 0.0162(14) Uani 1 1 d . . . . .
H1 H 0.126878 0.581186 0.311097 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4842(10) 0.7007(9) 0.3519(5) 0.0202(15) Uani 1 1 d . . . . .
H2 H 0.568996 0.773552 0.362023 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3534(10) 0.4767(9) 0.3361(4) 0.0182(15) Uani 1 1 d . . . . .
H3 H 0.331057 0.371508 0.333207 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6703(10) 0.4666(8) 0.3703(4) 0.0183(15) Uani 1 1 d . . . . .
H4A H 0.761288 0.535267 0.359928 0.022 Uiso 1 1 calc R U . . .
H4B H 0.673165 0.378361 0.335332 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6955(10) 0.4124(9) 0.4564(4) 0.0208(15) Uani 1 1 d . . . . .
H5A H 0.606771 0.340875 0.466477 0.025 Uiso 1 1 calc R U . . .
H5B H 0.689437 0.500026 0.491550 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8664(11) 0.3332(10) 0.4733(5) 0.0257(17) Uani 1 1 d . . . . .
H6A H 0.951730 0.395400 0.451602 0.031 Uiso 1 1 calc R U . . .
H6B H 0.894646 0.326389 0.530140 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.253(6) . ?
Cd1 Br4 2.6901(8) . ?
Cd1 Br3 2.7881(6) . ?
Cd1 Br1 2.8185(8) 2 ?
Cd1 Br1 2.8387(8) . ?
Cd1 Br2 2.8828(9) . ?
N1 C2 1.339(10) . ?
N1 C1 1.379(9) . ?
N2 C2 1.343(10) . ?
N2 C3 1.390(10) . ?
N2 C4 1.474(9) . ?
N3 C6 1.484(10) . ?
C1 C3 1.355(11) . ?
C4 C5 1.527(10) . ?
C5 C6 1.530(11) . ?

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 Br4 99.05(15) . . ?
N1 Cd1 Br3 96.10(16) . . ?
Br4 Cd1 Br3 91.61(2) . . ?
N1 Cd1 Br1 87.25(16) . 2 ?
Br4 Cd1 Br1 92.60(2) . 2 ?
Br3 Cd1 Br1 174.15(2) . 2 ?
N1 Cd1 Br1 87.30(15) . . ?
Br4 Cd1 Br1 172.22(3) . . ?
Br3 Cd1 Br1 92.18(2) . . ?
Br1 Cd1 Br1 83.17(3) 2 . ?
N1 Cd1 Br2 164.95(15) . . ?
Br4 Cd1 Br2 91.63(2) . . ?
Br3 Cd1 Br2 94.15(2) . . ?
Br1 Cd1 Br2 81.67(2) 2 . ?
Br1 Cd1 Br2 81.32(2) . . ?
Cd1 Br1 Cd1 82.03(2) 2 . ?
Cd1 Br2 Cd1 80.17(3) . 2 ?
Cd1 Br3 Cd1 134.43(4) 2_655 . ?
C2 N1 C1 105.1(6) . . ?
C2 N1 Cd1 126.5(5) . . ?
C1 N1 Cd1 127.7(5) . . ?
C2 N2 C3 108.0(6) . . ?
C2 N2 C4 126.7(6) . . ?
C3 N2 C4 125.3(6) . . ?
C3 C1 N1 110.9(7) . . ?
N1 C2 N2 110.9(7) . . ?
C1 C3 N2 105.1(6) . . ?
N2 C4 C5 111.1(6) . . ?
C4 C5 C6 110.3(6) . . ?
N3 C6 C5 112.2(7) . . ?

_refine_diff_density_max         4.731
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.378

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdCl_apim2_282K
_database_code_depnum_ccdc_archive 'CCDC 2253386'
loop_
_audit_author_name
_audit_author_address
'Yu-Juan Ma'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H11 Cd Cl2 N3'
_chemical_formula_weight         308.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'

_cell_length_a                   7.1135(3)
_cell_length_b                   7.7569(3)
_cell_length_c                   8.8801(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.575(3)
_cell_angle_gamma                90
_cell_volume                     489.81(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    282.01(10)
_cell_measurement_reflns_used    3926
_cell_measurement_theta_min      4.9620
_cell_measurement_theta_max      75.6560

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_F_000             300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    22.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39210
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      282.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4332
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.982
_diffrn_reflns_theta_max         77.735
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1062
_reflns_number_gt                1012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1536P)²+1.2622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1062
_refine_ls_number_parameters     70
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         2.383
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.253

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdBr_apim2_100K
_database_code_depnum_ccdc_archive 'CCDC 2253387'
loop_
_audit_author_name
_audit_author_address
'Yu-Juan Ma'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H11 Br2 Cd N3 O0'
_chemical_formula_weight         397.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   9.0513(2)
_cell_length_b                   8.0055(2)
_cell_length_c                   14.1660(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.092(2)
_cell_angle_gamma                90
_cell_volume                     1026.47(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    7764
_cell_measurement_theta_min      4.8300
_cell_measurement_theta_max      75.3740

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    25.784
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44545
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11210
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.886
_diffrn_reflns_theta_max         76.271
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2100
_reflns_number_gt                2060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+20.8965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2100
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         2.560
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.265

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdBr_apim2_282K
_database_code_depnum_ccdc_archive 'CCDC 2253388'
loop_
_audit_author_name
_audit_author_address
'Yu-Juan Ma'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H11 Br2 Cd N3 O0'
_chemical_formula_weight         397.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'

_cell_length_a                   7.2184(2)
_cell_length_b                   8.1651(2)
_cell_length_c                   8.9205(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.782(2)
_cell_angle_gamma                90
_cell_volume                     525.72(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    282(2)
_cell_measurement_reflns_used    4420
_cell_measurement_theta_min      6.0950
_cell_measurement_theta_max      75.5150

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    25.172
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35913
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      282(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5187
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.958
_diffrn_reflns_theta_max         75.772
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1137
_reflns_number_gt                1108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+2.7175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1137
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         0.844
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.238

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CdCl_apim2_100K
_database_code_depnum_ccdc_archive 'CCDC 2253385'
loop_
_audit_author_name
_audit_author_address
'Yu-Juan Ma'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H11 Cd Cl2 N3 O0'
_chemical_formula_weight         308.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   8.9307(3)
_cell_length_b                   7.6716(2)
_cell_length_c                   14.0159(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.145(3)
_cell_angle_gamma                90
_cell_volume                     959.60(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.97(15)
_cell_measurement_reflns_used    7277
_cell_measurement_theta_min      4.9300
_cell_measurement_theta_max      75.2050

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    22.945
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24153
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      99.97(15)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10184
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.955
_diffrn_reflns_theta_max         76.215
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1955
_reflns_number_gt                1847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²+20.0324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1955
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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 ?

_refine_diff_density_max         3.271
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.339

