# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_[dmpz]mncl4
_database_code_depnum_ccdc_archive 'CCDC 2271501'
loop_
_audit_author_name
_audit_author_address
'Dong-Yang Li'
;Jining university
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl4 Mn, C6 H16 N2'
_chemical_formula_sum            'C6 H16 Cl4 Mn N2'
_chemical_formula_weight         312.95
_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'
Mn Mn 0.3368 0.7283 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
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                   6.1254(9)
_cell_length_b                   14.520(2)
_cell_length_c                   6.9482(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.437(5)
_cell_angle_gamma                90
_cell_volume                     617.97(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0712 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.7227.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear grayish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1464
_reflns_number_total             1587
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.052(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.065
_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)+(0.0171P)²+0.1814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mn1 Mn 0.45607(4) 0.2500 0.25623(4) 0.02790(9) Uani 1 2 d S T P . .
Cl3 Cl 0.37383(6) 0.11010(2) 0.10615(5) 0.03876(10) Uani 1 1 d . . . . .
Cl2 Cl 0.32978(8) 0.2500 0.58212(6) 0.04002(12) Uani 1 2 d S T P . .
Cl1 Cl 0.84687(7) 0.2500 0.29652(8) 0.04087(13) Uani 1 2 d S T P . .
N1 N 0.95236(17) 0.42000(7) 0.61977(14) 0.0299(2) Uani 1 1 d . . . . .
H1 H 1.0213 0.3718 0.5425 0.036 Uiso 1 1 calc R . . . .
C1 C 0.78028(19) 0.46593(9) 0.49953(18) 0.0316(3) Uani 1 1 d . . . . .
H1A H 0.7063 0.5120 0.5762 0.038 Uiso 1 1 calc R . . . .
H1B H 0.6730 0.4206 0.4592 0.038 Uiso 1 1 calc R . . . .
C3 C 1.1232(2) 0.48897(9) 0.67561(18) 0.0331(3) Uani 1 1 d . . . . .
H3A H 1.2379 0.4585 0.7485 0.040 Uiso 1 1 calc R . . . .
H3B H 1.0587 0.5357 0.7573 0.040 Uiso 1 1 calc R . . . .
C2 C 0.8541(3) 0.37616(10) 0.7942(2) 0.0439(3) Uani 1 1 d . . . . .
H2A H 0.7875 0.4227 0.8723 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.9662 0.3455 0.8671 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.7455 0.3322 0.7548 0.066 Uiso 1 1 calc GR . . . .


_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
Mn1 Cl3 2.3366(4) . ?
Mn1 Cl3 2.3366(4) 4_565 ?
Mn1 Cl2 2.3984(6) . ?
Mn1 Cl1 2.4080(6) . ?
N1 H1 0.9800 . ?
N1 C1 1.4968(15) . ?
N1 C3 1.4972(16) . ?
N1 C2 1.4990(17) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C3 1.5069(18) 3_766 ?
C3 C1 1.5069(18) 3_766 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
Cl3 Mn1 Cl3 120.77(2) . 4_565 ?
Cl3 Mn1 Cl2 110.571(12) 4_565 . ?
Cl3 Mn1 Cl2 110.570(13) . . ?
Cl3 Mn1 Cl1 105.226(13) 4_565 . ?
Cl3 Mn1 Cl1 105.226(13) . . ?
Cl2 Mn1 Cl1 102.58(2) . . ?
C1 N1 H1 108.5 . . ?
C1 N1 C3 109.53(9) . . ?
C1 N1 C2 110.79(10) . . ?
C3 N1 H1 108.5 . . ?
C3 N1 C2 111.02(10) . . ?
C2 N1 H1 108.5 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C3 111.43(10) . 3_766 ?
H1A C1 H1B 108.0 . . ?
C3 C1 H1A 109.3 3_766 . ?
C3 C1 H1B 109.3 3_766 . ?
N1 C3 C1 111.05(10) . 3_766 ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C1 C3 H3A 109.4 3_766 . ?
C1 C3 H3B 109.4 3_766 . ?
H3A C3 H3B 108.0 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
