# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_pca21
_database_code_depnum_ccdc_archive 'CCDC 2380776'
loop_
_audit_author_name
_audit_author_address
'Jie Yao'
;Southeast University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H15 Cl5 Fe N'
_chemical_formula_weight         334.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   13.9417(9)
_cell_length_b                   7.5995(6)
_cell_length_c                   13.4141(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1421.22(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    263(2)
_cell_measurement_reflns_used    2667
_cell_measurement_theta_min      2.6580
_cell_measurement_theta_max      29.1970

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.964
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      263(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6100
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             2352
_reflns_number_gt                1881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.880

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1487P)²+3.2849P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.05(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2352
_refine_ls_number_parameters     121
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2364
_refine_ls_wR_factor_gt          0.2159
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.049
_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
C9 C 0.5034(9) 0.4610(14) 0.3116(8) 0.100(3) Uani 1 1 d . U . . .
H9A H 0.4853 0.5153 0.3743 0.120 Uiso 1 1 calc R U . . .
H9B H 0.5676 0.4138 0.3189 0.120 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4234(2) 0.2886(4) 0.2845(2) 0.0886(8) Uani 1 1 d . U . . .
C7 C 0.6756(7) 0.6851(18) 0.2419(9) 0.109(3) Uani 1 1 d . U . . .
H7A H 0.6925 0.6330 0.3047 0.163 Uiso 1 1 calc R U . . .
H7B H 0.7154 0.7859 0.2300 0.163 Uiso 1 1 calc R U . . .
H7C H 0.6849 0.6007 0.1896 0.163 Uiso 1 1 calc R U . . .
C6 C 0.5545(8) 0.8360(13) 0.3392(7) 0.083(3) Uani 1 1 d . U . . .
H6A H 0.6066 0.9148 0.3533 0.125 Uiso 1 1 calc R U . . .
H6B H 0.5480 0.7530 0.3927 0.125 Uiso 1 1 calc R U . . .
H6C H 0.4962 0.9020 0.3324 0.125 Uiso 1 1 calc R U . . .
C3 C 0.5032(7) 0.5898(13) 0.2355(7) 0.083(2) Uani 1 1 d . U . . .
H3A H 0.4394 0.6403 0.2323 0.099 Uiso 1 1 calc R U . . .
H3B H 0.5146 0.5306 0.1725 0.099 Uiso 1 1 calc R U . . .
C1 C 0.5547(7) 0.8656(13) 0.1599(7) 0.079(2) Uani 1 1 d . U . . .
H1A H 0.5955 0.9683 0.1669 0.094 Uiso 1 1 calc R U . . .
H1B H 0.4885 0.9042 0.1633 0.094 Uiso 1 1 calc R U . . .
N1 N 0.5745(4) 0.7396(7) 0.2442(6) 0.0517(15) Uani 1 1 d . U . . .
C2 C 0.5735(8) 0.7780(16) 0.0569(8) 0.090(3) Uani 1 1 d . U . . .
H2A H 0.5439 0.6640 0.0553 0.136 Uiso 1 1 calc R U . . .
H2B H 0.6413 0.7659 0.0467 0.136 Uiso 1 1 calc R U . . .
H2C H 0.5468 0.8502 0.0051 0.136 Uiso 1 1 calc R U . . .
Fe1 Fe 0.24757(7) 0.75530(14) 0.98965(12) 0.0498(3) Uani 1 1 d . U . . .
Cl2 Cl 0.09973(15) 0.7291(3) 1.04311(19) 0.0710(6) Uani 1 1 d . U . . .
Cl3 Cl 0.31606(15) 0.9822(3) 1.05956(17) 0.0752(6) Uani 1 1 d . U . . .
Cl4 Cl 0.24598(17) 0.7915(4) 0.82767(15) 0.0748(7) Uani 1 1 d . U . . .
Cl5 Cl 0.32571(14) 0.5137(3) 1.02764(16) 0.0695(6) Uani 1 1 d . 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
C9 C3 1.414(14) . ?
C9 Cl1 1.758(11) . ?
C7 N1 1.469(12) . ?
C6 N1 1.495(12) . ?
C3 N1 1.516(11) . ?
C1 N1 1.507(12) . ?
C1 C2 1.556(14) . ?
Fe1 Cl3 2.183(3) . ?
Fe1 Cl4 2.190(3) . ?
Fe1 Cl2 2.191(2) . ?
Fe1 Cl5 2.195(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
C3 C9 Cl1 111.4(8) . . ?
C9 C3 N1 117.5(9) . . ?
N1 C1 C2 111.4(8) . . ?
C7 N1 C6 109.6(8) . . ?
C7 N1 C1 109.8(7) . . ?
C6 N1 C1 107.1(6) . . ?
C7 N1 C3 114.6(8) . . ?
C6 N1 C3 108.2(7) . . ?
C1 N1 C3 107.4(7) . . ?
Cl3 Fe1 Cl4 109.37(11) . . ?
Cl3 Fe1 Cl2 110.03(10) . . ?
Cl4 Fe1 Cl2 109.06(10) . . ?
Cl3 Fe1 Cl5 110.11(10) . . ?
Cl4 Fe1 Cl5 109.89(11) . . ?
Cl2 Fe1 Cl5 108.35(10) . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_p63mc
_database_code_depnum_ccdc_archive 'CCDC 2380777'
loop_
_audit_author_name
_audit_author_address
'Jie Yao'
;Southeast University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H0 Cl5 Fe N'
_chemical_formula_weight         319.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'

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

_cell_length_a                   8.0036(5)
_cell_length_b                   8.0036(5)
_cell_length_c                   13.3130(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     738.55(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    938
_cell_measurement_theta_min      2.9200
_cell_measurement_theta_max      29.6220

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2837
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         30.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             742
_reflns_number_gt                424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.907
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         742
_refine_ls_number_parameters     35
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.1222
_refine_ls_wR_factor_ref         0.3505
_refine_ls_wR_factor_gt          0.3197
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_restrained_S_all      1.332
_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
Cl4 Cl 0.0000 0.0000 0.158(2) 0.125(4) Uani 1 6 d S TU P . .
Fe1 Fe 0.0000 0.0000 0.323(2) 0.0943(15) Uani 1 6 d S TU P . .
Cl1 Cl 0.1493(4) 0.2985(8) 0.3788(19) 0.134(2) Uani 1 2 d S TU P . .
N4 N 0.3333 0.6667 0.086(2) 0.170(8) Uani 1 6 d DS TU P . .
C3 C 0.3333 0.6667 -0.02516(12) 0.222(10) Uani 1 6 d DS TU P . .
Cl2 Cl 0.3333 0.6667 -0.15286(12) 0.339(14) Uani 1 6 d DS TU P . .
C1 C 0.4417(16) 0.883(3) 0.088(6) 0.210(11) Uani 1 2 d DS TU P . .
C4 C 0.543(3) 1.087(6) 0.051(4) 0.23(4) Uani 0.6667 2 d DS TU 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
Cl4 Fe1 2.192(9) . ?
Fe1 Cl1 2.199(6) . ?
Fe1 Cl1 2.199(6) 2 ?
Fe1 Cl1 2.199(6) 3 ?
N4 C3 1.48(3) . ?
N4 C1 1.50(2) 2_665 ?
N4 C1 1.50(2) . ?
N4 C1 1.50(2) 3_565 ?
C3 Cl2 1.7000(14) . ?
C1 C4 1.49(3) . ?

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
Cl4 Fe1 Cl1 109.8(2) . . ?
Cl4 Fe1 Cl1 109.8(2) . 2 ?
Cl1 Fe1 Cl1 109.1(2) . 2 ?
Cl4 Fe1 Cl1 109.8(2) . 3 ?
Cl1 Fe1 Cl1 109.1(2) . 3 ?
Cl1 Fe1 Cl1 109.1(2) 2 3 ?
C3 N4 C1 91(3) . 2_665 ?
C3 N4 C1 91(3) . . ?
C1 N4 C1 120.0(2) 2_665 . ?
C3 N4 C1 91(3) . 3_565 ?
C1 N4 C1 120.0(2) 2_665 3_565 ?
C1 N4 C1 120.0(3) . 3_565 ?
N4 C3 Cl2 180.0 . . ?
C4 C1 N4 159(6) . . ?

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
C3 N4 C1 C4 0.000(12) . . . . ?
C1 N4 C1 C4 -92(5) 2_665 . . . ?
C1 N4 C1 C4 92(5) 3_565 . . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.188



####################################################################### 
# 
# 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_p63mmc
_database_code_depnum_ccdc_archive 'CCDC 2380778'
loop_
_audit_author_name
_audit_author_address
'Jie Yao'
;Southeast University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H0 Cl4 Fe N'
_chemical_formula_weight         283.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   8.1723(15)
_cell_length_b                   8.1723(15)
_cell_length_c                   13.936(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     806.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    215
_cell_measurement_theta_min      2.9160
_cell_measurement_theta_max      29.5350

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             274
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.561
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.02831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2484
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         24.925
_diffrn_reflns_theta_full        24.925
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             309
_reflns_number_gt                87
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.38(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         309
_refine_ls_number_parameters     32
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1213
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2392
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.010

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
Fe1 Fe 1.0000 1.0000 1.0000 0.3612(4) Uani 1 12 d S TU P . .
Cl1 Cl 1.0000 1.0000 0.8615(5) 0.3676(8) Uani 1 6 d S TU P . .
Cl2 Cl 0.8535(10) 0.707(2) 0.9561(12) 0.3645(8) Uani 0.3333 2 d S TU P . .
N1 N 0.3333 0.6667 0.7500 0.2669(8) Uani 1 12 d S TU P . .
C7 C 0.3333 0.6667 0.8635(9) 0.2692(8) Uani 0.75 6 d DS TU P . .
C10 C 0.5247(19) 0.4753(19) 0.7500 0.2685(9) Uani 0.5 4 d S TU P . .
C11 C 0.4358(9) 0.5642(9) 0.7500 0.2674(9) Uani 0.5 4 d DS TU P . .
C12 C 0.4006(19) 0.5994(19) 0.7031(17) 0.2671(9) Uani 0.25 2 d S TU 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
Fe1 Cl1 1.931(7) . ?
Fe1 Cl1 1.931(7) 13_777 ?
Fe1 Cl2 2.161(15) 15_657 ?
Fe1 Cl2 2.161(15) 3_675 ?
Fe1 Cl2 2.162(15) . ?
Fe1 Cl2 2.162(15) 13_777 ?
Fe1 Cl2 2.162(15) 2_765 ?
Fe1 Cl2 2.162(15) 14_567 ?
Cl1 Cl2 2.457(15) 3_675 ?
Cl1 Cl2 2.457(15) 2_765 ?
Cl1 Cl2 2.457(15) . ?
Cl2 Cl2 2.41(2) 15_657 ?
Cl2 Cl2 2.41(2) 14_567 ?
N1 C12 1.16(3) . ?
N1 C12 1.16(3) 17_667 ?
N1 C12 1.16(3) 3_565 ?
N1 C12 1.16(3) 18_567 ?
N1 C12 1.16(3) 2_665 ?
N1 C12 1.16(3) 16_557 ?
N1 C11 1.450(14) 3_565 ?
N1 C11 1.450(13) 2_665 ?
N1 C11 1.450(13) . ?
N1 C7 1.582(12) 16_557 ?
N1 C7 1.582(12) . ?
C7 C12 1.33(3) 18_567 ?
C7 C12 1.33(3) 17_667 ?
C7 C12 1.33(3) 16_557 ?
C10 C11 1.26(3) . ?
C10 C12 1.87(3) . ?
C10 C12 1.87(3) 16_557 ?
C11 C12 0.82(3) . ?
C11 C12 0.82(3) 16_557 ?
C12 C12 1.31(5) 16_557 ?
C12 C7 1.33(3) 16_557 ?
C12 C12 1.65(5) 3_565 ?
C12 C12 1.65(5) 2_665 ?

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
Cl1 Fe1 Cl1 180.0 . 13_777 ?
Cl1 Fe1 Cl2 106.4(4) . 15_657 ?
Cl1 Fe1 Cl2 73.6(4) 13_777 15_657 ?
Cl1 Fe1 Cl2 73.6(4) . 3_675 ?
Cl1 Fe1 Cl2 106.4(4) 13_777 3_675 ?
Cl2 Fe1 Cl2 180.0 15_657 3_675 ?
Cl1 Fe1 Cl2 73.6(4) . . ?
Cl1 Fe1 Cl2 106.4(4) 13_777 . ?
Cl2 Fe1 Cl2 67.7(4) 15_657 . ?
Cl2 Fe1 Cl2 112.3(4) 3_675 . ?
Cl1 Fe1 Cl2 106.4(4) . 13_777 ?
Cl1 Fe1 Cl2 73.6(4) 13_777 13_777 ?
Cl2 Fe1 Cl2 112.3(4) 15_657 13_777 ?
Cl2 Fe1 Cl2 67.7(4) 3_675 13_777 ?
Cl2 Fe1 Cl2 180.00(4) . 13_777 ?
Cl1 Fe1 Cl2 73.6(4) . 2_765 ?
Cl1 Fe1 Cl2 106.4(4) 13_777 2_765 ?
Cl2 Fe1 Cl2 67.7(4) 15_657 2_765 ?
Cl2 Fe1 Cl2 112.3(4) 3_675 2_765 ?
Cl2 Fe1 Cl2 112.3(4) . 2_765 ?
Cl2 Fe1 Cl2 67.7(4) 13_777 2_765 ?
Cl1 Fe1 Cl2 106.4(4) . 14_567 ?
Cl1 Fe1 Cl2 73.6(4) 13_777 14_567 ?
Cl2 Fe1 Cl2 112.3(4) 15_657 14_567 ?
Cl2 Fe1 Cl2 67.7(4) 3_675 14_567 ?
Cl2 Fe1 Cl2 67.7(4) . 14_567 ?
Cl2 Fe1 Cl2 112.3(4) 13_777 14_567 ?
Cl2 Fe1 Cl2 180.0 2_765 14_567 ?
Fe1 Cl1 Cl2 57.5(4) . 3_675 ?
Fe1 Cl1 Cl2 57.5(4) . 2_765 ?
Cl2 Cl1 Cl2 93.9(6) 3_675 2_765 ?
Fe1 Cl1 Cl2 57.5(4) . . ?
Cl2 Cl1 Cl2 93.9(6) 3_675 . ?
Cl2 Cl1 Cl2 93.9(6) 2_765 . ?
Fe1 Cl2 Cl2 56.16(19) . 15_657 ?
Fe1 Cl2 Cl2 56.16(19) . 14_567 ?
Cl2 Cl2 Cl2 96.5(9) 15_657 14_567 ?
Fe1 Cl2 Cl1 48.9(4) . . ?
Cl2 Cl2 Cl1 84.8(4) 15_657 . ?
Cl2 Cl2 Cl1 84.8(4) 14_567 . ?
C12 N1 C12 131.3(8) . 17_667 ?
C12 N1 C12 91.1(18) . 3_565 ?
C12 N1 C12 131.3(8) 17_667 3_565 ?
C12 N1 C12 131.3(8) . 18_567 ?
C12 N1 C12 91.1(17) 17_667 18_567 ?
C12 N1 C12 69(3) 3_565 18_567 ?
C12 N1 C12 91.1(18) . 2_665 ?
C12 N1 C12 69(3) 17_667 2_665 ?
C12 N1 C12 91.1(17) 3_565 2_665 ?
C12 N1 C12 131.3(8) 18_567 2_665 ?
C12 N1 C12 69(2) . 16_557 ?
C12 N1 C12 91.1(18) 17_667 16_557 ?
C12 N1 C12 131.3(8) 3_565 16_557 ?
C12 N1 C12 91.1(18) 18_567 16_557 ?
C12 N1 C12 131.3(8) 2_665 16_557 ?
C12 N1 C11 114.3(4) . 3_565 ?
C12 N1 C11 114.3(4) 17_667 3_565 ?
C12 N1 C11 34.5(13) 3_565 3_565 ?
C12 N1 C11 34.5(13) 18_567 3_565 ?
C12 N1 C11 114.3(4) 2_665 3_565 ?
C12 N1 C11 114.3(4) 16_557 3_565 ?
C12 N1 C11 114.3(4) . 2_665 ?
C12 N1 C11 34.5(13) 17_667 2_665 ?
C12 N1 C11 114.3(4) 3_565 2_665 ?
C12 N1 C11 114.3(4) 18_567 2_665 ?
C12 N1 C11 34.5(13) 2_665 2_665 ?
C12 N1 C11 114.3(4) 16_557 2_665 ?
C11 N1 C11 120.002(2) 3_565 2_665 ?
C12 N1 C11 34.5(12) . . ?
C12 N1 C11 114.3(4) 17_667 . ?
C12 N1 C11 114.3(4) 3_565 . ?
C12 N1 C11 114.3(4) 18_567 . ?
C12 N1 C11 114.3(4) 2_665 . ?
C12 N1 C11 34.5(12) 16_557 . ?
C11 N1 C11 119.999(1) 3_565 . ?
C11 N1 C11 119.999(3) 2_665 . ?
C12 N1 C7 55.5(12) . 16_557 ?
C12 N1 C7 124.5(13) 17_667 16_557 ?
C12 N1 C7 55.5(13) 3_565 16_557 ?
C12 N1 C7 124.5(13) 18_567 16_557 ?
C12 N1 C7 55.5(13) 2_665 16_557 ?
C12 N1 C7 124.5(12) 16_557 16_557 ?
C11 N1 C7 90.001(3) 3_565 16_557 ?
C11 N1 C7 90.001(3) 2_665 16_557 ?
C11 N1 C7 90.0 . 16_557 ?
C12 N1 C7 124.5(12) . . ?
C12 N1 C7 55.5(13) 17_667 . ?
C12 N1 C7 124.5(13) 3_565 . ?
C12 N1 C7 55.5(13) 18_567 . ?
C12 N1 C7 124.5(13) 2_665 . ?
C12 N1 C7 55.5(12) 16_557 . ?
C11 N1 C7 90.000(3) 3_565 . ?
C11 N1 C7 90.000(3) 2_665 . ?
C11 N1 C7 90.0 . . ?
C7 N1 C7 180.0 16_557 . ?
C12 C7 C12 76.7(18) 18_567 17_667 ?
C12 C7 C12 76.7(18) 18_567 16_557 ?
C12 C7 C12 76.7(18) 17_667 16_557 ?
C12 C7 N1 45.7(11) 18_567 . ?
C12 C7 N1 45.7(12) 17_667 . ?
C12 C7 N1 45.7(11) 16_557 . ?
C11 C10 C12 20.4(8) . . ?
C11 C10 C12 20.4(8) . 16_557 ?
C12 C10 C12 40.9(16) . 16_557 ?
C12 C11 C12 105(4) . 16_557 ?
C12 C11 C10 127(2) . . ?
C12 C11 C10 127(2) 16_557 . ?
C12 C11 N1 53(2) . . ?
C12 C11 N1 53(2) 16_557 . ?
C10 C11 N1 180.0 . . ?
C11 C12 N1 93(2) . . ?
C11 C12 C12 37(2) . 16_557 ?
N1 C12 C12 55.5(12) . 16_557 ?
C11 C12 C7 172(3) . 16_557 ?
N1 C12 C7 78.8(17) . 16_557 ?
C12 C12 C7 134.3(11) 16_557 16_557 ?
C11 C12 C12 121.7(16) . 3_565 ?
N1 C12 C12 44.5(9) . 3_565 ?
C12 C12 C12 90.000(9) 16_557 3_565 ?
C7 C12 C12 51.7(9) 16_557 3_565 ?
C11 C12 C12 121.6(16) . 2_665 ?
N1 C12 C12 44.5(9) . 2_665 ?
C12 C12 C12 90.000(4) 16_557 2_665 ?
C7 C12 C12 51.7(9) 16_557 2_665 ?
C12 C12 C12 60.000(14) 3_565 2_665 ?
C11 C12 C10 32.3(15) . . ?
N1 C12 C10 125.1(18) . . ?
C12 C12 C10 69.6(8) 16_557 . ?
C7 C12 C10 156.2(18) 16_557 . ?
C12 C12 C10 144.3(4) 3_565 . ?
C12 C12 C10 144.2(4) 2_665 . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.237



# start Validation Reply Form
_vrf_PLAT260_p63mmc              
;
PROBLEM: Large Average Ueq of Residue Including Fe1 0.364 Check 
RESPONSE: This is due to the low quality of high temperature and disorder of 
anions.
;
# end Validation Reply Form
