# Electronic Supplementary Material (ESI) 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_mo_hch2021112302_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2184486'
loop_
_audit_author_name
_audit_author_address
'chenhui Hu'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_hch2021112302_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Sb3             2.63 eA-3
RESPONSE: it may be resulted from the strong absorptions of heavy elements Sb.
;
# Added during the CSD deposition process: Wednesday 06 July 2022 03:32 PM
# end Validation Reply Form

_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl0.667 O Sb, 0.333(Cl)'
_chemical_formula_sum            'Cl O Sb'
_chemical_formula_weight         173.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.908(9)
_cell_length_b                   10.732(14)
_cell_length_c                   9.527(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.65(3)
_cell_angle_gamma                90
_cell_volume                     785.8(16)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.461
_cell_measurement_theta_min      2.639
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.195
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.5764.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1499
_reflns_number_total             1833
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.633
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.395
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.21840(7) 0.52302(5) 0.57495(6) 0.01957(18) Uani 1 1 d . . . . .
Sb3 Sb -0.01898(7) 0.82822(5) 0.26929(6) 0.02280(18) Uani 1 1 d . . . . .
Sb2 Sb 0.41694(7) 0.75689(5) 0.40984(6) 0.02233(18) Uani 1 1 d . . . . .
Cl1 Cl 0.6053(3) 0.6083(2) 0.6552(2) 0.0281(5) Uani 1 1 d . . . . .
Cl3 Cl -0.0910(3) 0.6432(2) 0.1311(3) 0.0352(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3863(4) 0.9024(2) 0.5890(3) 0.0399(6) Uani 1 1 d . . . . .
O2 O 0.2306(7) 0.8419(5) 0.2599(6) 0.0204(12) Uani 1 1 d . . . . .
O3 O -0.0281(7) 0.9315(5) 0.0936(6) 0.0197(12) Uani 1 1 d . . . . .
O1 O 0.2204(7) 0.6616(5) 0.4434(6) 0.0205(12) Uani 1 1 d . . . . .


_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
Sb1 O2 2.265(6) 4_576 ?
Sb1 O3 2.058(6) 4_576 ?
Sb1 O3 2.161(6) 2_545 ?
Sb1 O1 1.947(6) . ?
Sb3 Cl3 2.377(3) . ?
Sb3 O2 2.002(6) . ?
Sb3 O3 1.994(6) . ?
Sb2 Cl2 2.368(3) . ?
Sb2 O2 2.013(6) . ?
Sb2 O1 1.949(6) . ?

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
O3 Sb1 O2 69.4(2) 4_576 4_576 ?
O3 Sb1 O2 139.8(2) 2_545 4_576 ?
O3 Sb1 O3 70.4(3) 4_576 2_545 ?
O1 Sb1 O2 90.4(2) . 4_576 ?
O1 Sb1 O3 88.8(2) . 2_545 ?
O1 Sb1 O3 91.5(2) . 4_576 ?
O2 Sb3 Cl3 98.43(18) . . ?
O3 Sb3 Cl3 92.47(19) . . ?
O3 Sb3 O2 76.2(2) . . ?
O2 Sb2 Cl2 91.7(2) . . ?
O1 Sb2 Cl2 90.4(2) . . ?
O1 Sb2 O2 82.9(2) . . ?
Sb3 O2 Sb1 102.7(2) . 4_575 ?
Sb3 O2 Sb2 119.9(3) . . ?
Sb2 O2 Sb1 137.0(3) . 4_575 ?
Sb1 O3 Sb1 109.6(3) 4_575 2 ?
Sb3 O3 Sb1 139.2(3) . 2 ?
Sb3 O3 Sb1 110.9(2) . 4_575 ?
Sb1 O1 Sb2 129.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_445
_database_code_depnum_ccdc_archive 'CCDC 2184488'
loop_
_audit_author_name
_audit_author_address
'chenhui Hu'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
; 
Olex2 1.5-alpha 
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392) 
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 O Sb2'
_chemical_formula_sum            'Cl4 O Sb2'
_chemical_formula_weight         401.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.028(3)
_cell_length_b                   10.203(3)
_cell_length_c                   7.593(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.267(11)
_cell_angle_gamma                90
_cell_volume                     728.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.773
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4761
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1479 before and 0.0884 after correction. 
The Ratio of minimum to maximum transmission is 0.6385. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                998
_reflns_number_total             1667
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
; 
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.50456(8) 0.56815(6) 0.29634(9) 0.0336(3) Uani 1 1 d . . . . .
Sb2 Sb 0.15729(8) 0.56524(6) 0.34658(11) 0.0383(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5770(3) 0.7748(2) 0.4398(4) 0.0403(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2662(3) 0.6734(3) 0.0780(4) 0.0518(8) Uani 1 1 d . . . . .
Cl3 Cl 0.1067(4) 0.3681(3) 0.1767(5) 0.0585(9) Uani 1 1 d . . . . .
Cl4 Cl 0.1731(3) 0.4639(3) 0.6463(4) 0.0497(8) Uani 1 1 d . . . . .
O1 O 0.3717(7) 0.5288(6) 0.4405(9) 0.0347(17) Uani 1 1 d . . . . .


_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
Sb1 Cl1 2.369(3) . ?
Sb1 Cl2 2.621(3) . ?
Sb1 O1 2.036(6) . ?
Sb1 O1 2.189(7) 3_666 ?
Sb2 Cl2 2.849(3) . ?
Sb2 Cl3 2.348(3) . ?
Sb2 Cl4 2.454(3) . ?
Sb2 O1 2.051(7) . ?

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 Sb1 Cl2 89.63(10) . . ?
O1 Sb1 Cl1 94.70(19) . . ?
O1 Sb1 Cl1 89.75(18) 3_666 . ?
O1 Sb1 Cl2 78.3(2) . . ?
O1 Sb1 Cl2 150.10(18) 3_666 . ?
O1 Sb1 O1 71.9(3) . 3_666 ?
Cl3 Sb2 Cl2 90.12(11) . . ?
Cl3 Sb2 Cl4 94.63(11) . . ?
Cl4 Sb2 Cl2 155.43(10) . . ?
O1 Sb2 Cl2 72.75(19) . . ?
O1 Sb2 Cl3 92.1(2) . . ?
O1 Sb2 Cl4 82.98(18) . . ?
Sb1 Cl2 Sb2 83.11(8) . . ?
Sb1 O1 Sb1 108.1(3) . 3_666 ?
Sb1 O1 Sb2 125.4(3) . . ?
Sb2 O1 Sb1 126.4(3) . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
