# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 2295515'
loop_
_audit_author_name
_audit_author_address
BinBinSu
;Xian University of Science and Technology
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (NC4H12)MnCl3
_chemical_formula_moiety         'Cl3 Mn, C4 H12 N'
_chemical_formula_sum            'C4 H12 Cl3 Mn N'
_chemical_formula_weight         235.44
_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'
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'
Mn Mn 0.3368 0.7283 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
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'
'-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'

_cell_length_a                   9.1504(6)
_cell_length_b                   9.1504(6)
_cell_length_c                   6.4984(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     471.21(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.218
_cell_measurement_theta_min      4.055
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3710
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        29.218
_diffrn_reflns_theta_max         29.218
_diffrn_reflns_theta_min         4.055
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                393
_reflns_number_total             445
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       1.43(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.130
_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)+(0.0558P)²+0.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H1B(0.25) H1C(0.25) C2(0.166667) H2A(0.5) H2B(0.25) H2C(0.25)
2.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn Mn 1.0000 0.0000 0.5000 0.0284(4) Uani 1 6 d S T P . .
Cl Cl 0.84992(11) 0.09811(12) 0.7500 0.0357(4) Uani 1 2 d S T P . .
N N 0.6667 0.3333 0.2500 0.0318(11) Uani 1 6 d S T P . .
C1 C 0.6226(12) 0.1589(9) 0.2500 0.150(5) Uani 1 2 d S T P . .
H1A H 0.5020 0.0887 0.2500 0.180 Uiso 1 2 calc R U P . .
H1B H 0.6682 0.1358 0.1294 0.180 Uiso 0.25 1 calc R U P . .
H1C H 0.6682 0.1358 0.3706 0.180 Uiso 0.25 1 calc R U P . .
C2 C 0.6667 0.3333 0.010(3) 0.182(17) Uani 0.5 3 d S T P . .
H2A H 0.6944 0.4431 -0.0396 0.219 Uiso 0.5 1 calc R U P . .
H2B H 0.7488 0.3056 -0.0396 0.219 Uiso 0.25 1 calc R U P . .
H2C H 0.5569 0.2512 -0.0396 0.219 Uiso 0.25 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
Mn Cl 2.5620(7) . ?
Mn Cl 2.5620(7) 2_645 ?
Mn Cl 2.5620(7) 7_756 ?
Mn Cl 2.5620(7) 9_546 ?
Mn Cl 2.5620(7) 3_765 ?
Mn Cl 2.5620(7) 8_666 ?
Cl Mn 2.5620(7) 4_755 ?
N C1 1.438(7) 3_665 ?
N C1 1.438(7) . ?
N C1 1.438(7) 2_655 ?
N C2 1.562(19) . ?
N C2 1.562(19) 10_556 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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
Cl Mn Cl 95.920(18) . 9_546 ?
Cl Mn Cl 84.081(18) 7_756 8_666 ?
Cl Mn Cl 95.920(18) 7_756 2_645 ?
Cl Mn Cl 84.080(18) . 3_765 ?
Cl Mn Cl 95.920(18) 9_546 2_645 ?
Cl Mn Cl 180.00(3) 9_546 3_765 ?
Cl Mn Cl 84.080(18) 9_546 8_666 ?
Cl Mn Cl 180.0 . 7_756 ?
Cl Mn Cl 84.081(18) . 2_645 ?
Cl Mn Cl 84.080(18) 9_546 7_756 ?
Cl Mn Cl 84.080(18) 3_765 2_645 ?
Cl Mn Cl 95.920(18) 3_765 7_756 ?
Cl Mn Cl 180.00(3) 8_666 2_645 ?
Cl Mn Cl 95.919(18) . 8_666 ?
Cl Mn Cl 95.920(18) 3_765 8_666 ?
Mn Cl Mn 78.71(2) 4_755 . ?
C1 N C1 120.000(1) 2_655 3_665 ?
C1 N C1 120.001(2) . 3_665 ?
C1 N C1 119.999(1) . 2_655 ?
C1 N C2 89.99(1) . . ?
C2 N C2 180.0 . 10_556 ?
N C1 H1A 109.5 . . ?
N C1 H1B 109.5 . . ?
N C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N C2 H2A 109.5 . . ?
N C2 H2B 109.5 . . ?
N 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'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.029
_oxdiff_exptl_absorpt_empirical_full_min 0.565
# start Validation Reply Form
_vrf_PLAT242_2_b                 
;
PROBLEM: Low \"i>?MainMol\"i>? Ueq as Compared to Neighbors of N Check
RESPONSE: NC4H12 is  disordered over two orientations around N aton
;
_exptl_crystal_preparation       Luminescent
