# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_2fea2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2372440'
loop_
_audit_author_name
_audit_author_address
'YiCong Lv'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu, 2(C2 H6 F2 N)'
_chemical_formula_sum            'C4 H12 Cl4 Cu F4 N2'
_chemical_formula_weight         369.50
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.958(5)
_cell_length_b                   7.4311(13)
_cell_length_c                   7.3162(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1248.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1745
_cell_measurement_temperature    300.16
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_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  0.0776
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3437
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_temperature      300.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_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                1210
_reflns_number_total             1421
_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       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.082(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.1419
_refine_ls_restrained_S_all      1.149
_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)+(0.1683P)²+39.8141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3735
_refine_ls_wR_factor_ref         0.3849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 C5-C8
 1.4 with sigma of 0.02
 F1-C8
 1.3 with sigma of 0.02
 F2-C8
 1.3 with sigma of 0.02
 F2-C8 = F1-C8
 1.4 with sigma of 0.02
 N1-C8
 2.5 with sigma of 0.04
 F2-C5
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F2 \\sim C8 \\sim F1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(F1) \\sim
Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Ternary CH refined with riding coordinates:
 C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b)
4.c Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c)
;
_atom_sites_solution_hydrogens   geom
_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
Cu01 Cu 0.750000 0.250000 0.500000 0.0423(10) Uani 1 2 d S . P . .
Cl02 Cl 0.7419(2) 0.0340(5) 0.2757(5) 0.0676(15) Uani 1 1 d . . . . .
Cl03 Cl 0.65176(18) 0.2825(7) 0.5068(8) 0.0772(15) Uani 1 1 d . . . . .
N1 N 0.6563(5) 0.2810(14) 0.0003(18) 0.053(3) Uani 1 1 d D U . . .
H1A H 0.661942 0.286536 -0.119927 0.064 Uiso 1 1 calc R U . . .
H1B H 0.687432 0.232112 0.053302 0.064 Uiso 1 1 calc R U . . .
H1C H 0.650825 0.391417 0.044075 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6045(17) 0.170(6) 0.039(5) 0.177(16) Uani 1 1 d D U . . .
H5A H 0.614158 0.044441 0.016352 0.213 Uiso 1 1 calc R U . . .
H5B H 0.594985 0.180850 0.167910 0.213 Uiso 1 1 calc R U . . .
C8 C 0.5550(15) 0.215(6) -0.064(8) 0.321(16) Uani 1 1 d D U . . .
H8 H 0.554243 0.134452 -0.170628 0.386 Uiso 1 1 calc R U . . .
F1 F 0.5023(19) 0.205(5) 0.016(7) 0.303(15) Uani 1 1 d D U . . .
F2 F 0.549(2) 0.385(5) -0.127(6) 0.334(16) Uani 1 1 d 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
Cu01 Cl02 2.303(3) 7_656 ?
Cu01 Cl02 2.303(3) . ?
Cu01 Cl03 2.269(4) . ?
Cu01 Cl03 2.269(4) 7_656 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.48(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C8 1.406(19) . ?
C8 H8 0.9800 . ?
C8 F1 1.347(14) . ?
C8 F2 1.355(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
Cl02 Cu01 Cl02 180.0 . 7_656 ?
Cl03 Cu01 Cl02 89.48(18) 7_656 . ?
Cl03 Cu01 Cl02 90.52(18) 7_656 7_656 ?
Cl03 Cu01 Cl02 89.48(18) . 7_656 ?
Cl03 Cu01 Cl02 90.52(18) . . ?
Cl03 Cu01 Cl03 180.0 7_656 . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C8 C5 N1 114(3) . . ?
C8 C5 H5A 108.7 . . ?
C8 C5 H5B 108.7 . . ?
C5 C8 H8 107.3 . . ?
F1 C8 C5 119(5) . . ?
F1 C8 H8 107.3 . . ?
F1 C8 F2 96(4) . . ?
F2 C8 C5 119(3) . . ?
F2 C8 H8 107.3 . . ?

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
N1 C5 C8 F1 -143(4) . . . . ?
N1 C5 C8 F2 -27(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
