# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_TMA2NaMoCl6
_database_code_depnum_ccdc_archive 'CCDC 2480751'
loop_
_audit_author_name
_audit_author_address
'Devesh Chandra Binwal'
;JNCASR
India
;
_audit_update_record             
;
2025-10-13 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 Cl6 Mo N2 Na'
_chemical_formula_weight         479.92

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.0726(4)
_cell_length_b                   6.8264(3)
_cell_length_c                   15.7029(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.066(2)
_cell_angle_gamma                90
_cell_volume                     972.53(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.51

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             482
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.507
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44035
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2411
_reflns_number_gt                1934
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0299P)²+1.9273P] 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_number_reflns         2411
_refine_ls_number_parameters     141
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.112
_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
Mo1 Mo 0.500000 0.500000 0.500000 0.02855(13) Uani 0.917(2) 2 d DS . P A 1
Cl2 Cl 0.67904(14) 0.29015(19) 0.42492(9) 0.0429(3) Uani 0.917(2) 1 d D . P A 1
Cl1 Cl 0.30097(13) 0.28750(18) 0.44567(9) 0.0422(3) Uani 0.917(2) 1 d D . P A 1
Cl3 Cl 0.47898(18) 0.71414(17) 0.37457(8) 0.0435(3) Uani 0.917(2) 1 d D . P A 1
Na1 Na 0.500000 0.000000 0.500000 0.0387(5) Uani 0.917(2) 2 d DS . P A 1
N1 N 1.0004(4) 0.7620(5) 0.33400(19) 0.0398(7) Uani 1 1 d D . . . .
C1 C 0.8421(17) 0.761(4) 0.3127(17) 0.084(7) Uani 0.350(15) 1 d D U P B 1
H1A H 0.823241 0.663069 0.270215 0.126 Uiso 0.350(15) 1 calc R U P B 1
H1B H 0.814001 0.887247 0.291200 0.126 Uiso 0.350(15) 1 calc R U P B 1
H1C H 0.785856 0.732019 0.362935 0.126 Uiso 0.350(15) 1 calc R U P B 1
C2 C 1.004(4) 0.634(5) 0.405(2) 0.137(12) Uani 0.350(15) 1 d . U P B 1
H2A H 0.946067 0.519533 0.393386 0.205 Uiso 0.350(15) 1 calc R U P B 1
H2B H 0.965069 0.699717 0.454313 0.205 Uiso 0.350(15) 1 calc R U P B 1
H2C H 1.104258 0.595371 0.416433 0.205 Uiso 0.350(15) 1 calc R U P B 1
C4 C 1.094(3) 0.681(5) 0.2699(15) 0.110(9) Uani 0.350(15) 1 d . U P B 1
H4A H 1.062101 0.550396 0.256494 0.164 Uiso 0.350(15) 1 calc R U P B 1
H4B H 1.193799 0.676786 0.290612 0.164 Uiso 0.350(15) 1 calc R U P B 1
H4C H 1.089745 0.760645 0.219666 0.164 Uiso 0.350(15) 1 calc R U P B 1
C3A C 1.051(4) 0.964(3) 0.351(2) 0.152(13) Uani 0.350(15) 1 d D U P B 1
H3AA H 1.152668 0.961723 0.367050 0.227 Uiso 0.350(15) 1 calc R U P B 1
H3AB H 0.993244 1.018585 0.396464 0.227 Uiso 0.350(15) 1 calc R U P B 1
H3AC H 1.038348 1.041537 0.300640 0.227 Uiso 0.350(15) 1 calc R U P B 1
Mo2 Mo 0.500000 0.000000 0.500000 0.0387(5) Uani 0.083(2) 2 d DS . P A 2
Na2 Na 0.500000 0.500000 0.500000 0.02855(13) Uani 0.083(2) 2 d DS . P A 2
C1A C 0.8683(18) 0.876(3) 0.3189(12) 0.136(7) Uani 0.650(15) 1 d . U P B 2
H1AA H 0.833415 0.852317 0.262056 0.203 Uiso 0.650(15) 1 calc R U P B 2
H1AB H 0.890206 1.012825 0.325508 0.203 Uiso 0.650(15) 1 calc R U P B 2
H1AC H 0.793682 0.838697 0.359007 0.203 Uiso 0.650(15) 1 calc R U P B 2
C2A C 1.0416(15) 0.757(3) 0.4243(6) 0.101(5) Uani 0.650(15) 1 d . U P B 2
H2AA H 0.967570 0.687503 0.455839 0.152 Uiso 0.650(15) 1 calc R U P B 2
H2AB H 1.049626 0.888211 0.445589 0.152 Uiso 0.650(15) 1 calc R U P B 2
H2AC H 1.134646 0.691329 0.430539 0.152 Uiso 0.650(15) 1 calc R U P B 2
C3B C 1.1192(13) 0.854(3) 0.2861(9) 0.114(6) Uani 0.650(15) 1 d . U P B 2
H3BA H 1.210754 0.790428 0.299617 0.171 Uiso 0.650(15) 1 calc R U P B 2
H3BB H 1.125192 0.989922 0.300897 0.171 Uiso 0.650(15) 1 calc R U P B 2
H3BC H 1.099849 0.841189 0.226236 0.171 Uiso 0.650(15) 1 calc R U P B 2
C4A C 0.984(2) 0.565(2) 0.2998(12) 0.161(7) Uani 0.650(15) 1 d . U P B 2
H4AA H 1.067686 0.487315 0.316385 0.241 Uiso 0.650(15) 1 calc R U P B 2
H4AB H 0.979187 0.571410 0.238765 0.241 Uiso 0.650(15) 1 calc R U P B 2
H4AC H 0.895784 0.507166 0.321563 0.241 Uiso 0.650(15) 1 calc R U P B 2
Cl3A Cl 0.488(2) 0.7859(18) 0.3719(8) 0.0435(3) Uani 0.083(2) 1 d D . P A 2
Cl2A Cl 0.6879(13) 0.2145(12) 0.4331(11) 0.0429(3) Uani 0.083(2) 1 d D . P A 2
Cl1A Cl 0.3054(12) 0.2141(12) 0.4396(11) 0.0422(3) Uani 0.083(2) 1 d D . P A 2


_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
Mo1 Cl3 2.4600(12) 3_666 ?
Mo1 Cl3 2.4600(12) . ?
Mo1 Cl2 2.4668(11) 3_666 ?
Mo1 Cl2 2.4668(11) . ?
Mo1 Cl1 2.4677(11) . ?
Mo1 Cl1 2.4677(11) 3_666 ?
Mo1 Na1 3.41320(15) 1_565 ?
Mo1 Na1 3.41320(15) . ?
Cl2 Na1 2.8207(13) . ?
Cl1 Na1 2.7995(12) . ?
Cl3 Na1 2.7790(12) 1_565 ?
N1 C2 1.42(2) . ?
N1 C4 1.430(19) . ?
N1 C1A 1.449(12) . ?
N1 C4A 1.454(13) . ?
N1 C3B 1.456(10) . ?
N1 C2A 1.466(10) . ?
N1 C3A 1.473(16) . ?
N1 C1 1.475(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
Mo2 Cl1A 2.480(7) . ?
Mo2 Cl1A 2.480(7) 3_656 ?
Mo2 Cl2A 2.481(7) 3_656 ?
Mo2 Cl2A 2.481(7) . ?
Mo2 Cl3A 2.489(16) 1_545 ?
Mo2 Cl3A 2.489(16) 3_666 ?
Mo2 Na2 3.41320(15) . ?
Na2 Cl2A 2.795(7) . ?
Na2 Cl2A 2.795(7) 3_666 ?
Na2 Cl1A 2.797(8) 3_666 ?
Na2 Cl1A 2.797(8) . ?
Na2 Cl3A 2.804(8) 3_666 ?
Na2 Cl3A 2.804(8) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 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 Mo1 Cl3 180.00(7) 3_666 . ?
Cl3 Mo1 Cl2 90.74(5) 3_666 3_666 ?
Cl3 Mo1 Cl2 89.26(5) . 3_666 ?
Cl3 Mo1 Cl2 89.26(5) 3_666 . ?
Cl3 Mo1 Cl2 90.74(5) . . ?
Cl2 Mo1 Cl2 180.0 3_666 . ?
Cl3 Mo1 Cl1 89.06(5) 3_666 . ?
Cl3 Mo1 Cl1 90.94(5) . . ?
Cl2 Mo1 Cl1 91.41(4) 3_666 . ?
Cl2 Mo1 Cl1 88.59(4) . . ?
Cl3 Mo1 Cl1 90.94(5) 3_666 3_666 ?
Cl3 Mo1 Cl1 89.06(5) . 3_666 ?
Cl2 Mo1 Cl1 88.59(4) 3_666 3_666 ?
Cl2 Mo1 Cl1 91.41(4) . 3_666 ?
Cl1 Mo1 Cl1 180.0 . 3_666 ?
Cl3 Mo1 Na1 126.46(3) 3_666 1_565 ?
Cl3 Mo1 Na1 53.54(3) . 1_565 ?
Cl2 Mo1 Na1 54.50(3) 3_666 1_565 ?
Cl2 Mo1 Na1 125.50(3) . 1_565 ?
Cl1 Mo1 Na1 126.00(3) . 1_565 ?
Cl1 Mo1 Na1 54.00(3) 3_666 1_565 ?
Cl3 Mo1 Na1 53.54(3) 3_666 . ?
Cl3 Mo1 Na1 126.46(3) . . ?
Cl2 Mo1 Na1 125.50(3) 3_666 . ?
Cl2 Mo1 Na1 54.50(3) . . ?
Cl1 Mo1 Na1 54.00(3) . . ?
Cl1 Mo1 Na1 126.00(3) 3_666 . ?
Na1 Mo1 Na1 180.0 1_565 . ?
Mo1 Cl2 Na1 80.11(3) . . ?
Mo1 Cl1 Na1 80.52(3) . . ?
Mo1 Cl3 Na1 81.06(3) . 1_565 ?
Cl3 Na1 Cl3 180.0 3_666 1_545 ?
Cl3 Na1 Cl1 76.55(4) 3_666 . ?
Cl3 Na1 Cl1 103.45(4) 1_545 . ?
Cl3 Na1 Cl1 103.45(4) 3_666 3_656 ?
Cl3 Na1 Cl1 76.55(4) 1_545 3_656 ?
Cl1 Na1 Cl1 180.0 . 3_656 ?
Cl3 Na1 Cl2 103.65(4) 3_666 3_656 ?
Cl3 Na1 Cl2 76.35(4) 1_545 3_656 ?
Cl1 Na1 Cl2 104.37(4) . 3_656 ?
Cl1 Na1 Cl2 75.63(4) 3_656 3_656 ?
Cl3 Na1 Cl2 76.35(4) 3_666 . ?
Cl3 Na1 Cl2 103.65(4) 1_545 . ?
Cl1 Na1 Cl2 75.63(4) . . ?
Cl1 Na1 Cl2 104.37(4) 3_656 . ?
Cl2 Na1 Cl2 180.0 3_656 . ?
Cl3 Na1 Mo1 45.40(2) 3_666 . ?
Cl3 Na1 Mo1 134.60(2) 1_545 . ?
Cl1 Na1 Mo1 45.49(2) . . ?
Cl1 Na1 Mo1 134.51(2) 3_656 . ?
Cl2 Na1 Mo1 134.60(2) 3_656 . ?
Cl2 Na1 Mo1 45.40(2) . . ?
Cl3 Na1 Mo1 134.60(2) 3_666 1_545 ?
Cl3 Na1 Mo1 45.40(2) 1_545 1_545 ?
Cl1 Na1 Mo1 134.51(2) . 1_545 ?
Cl1 Na1 Mo1 45.49(2) 3_656 1_545 ?
Cl2 Na1 Mo1 45.40(2) 3_656 1_545 ?
Cl2 Na1 Mo1 134.60(2) . 1_545 ?
Mo1 Na1 Mo1 180.0 . 1_545 ?
C2 N1 C4 108(2) . . ?
C1A N1 C4A 110.7(12) . . ?
C1A N1 C3B 107.3(10) . . ?
C4A N1 C3B 106.2(11) . . ?
C1A N1 C2A 112.4(10) . . ?
C4A N1 C2A 111.1(10) . . ?
C3B N1 C2A 108.8(9) . . ?
C2 N1 C3A 115.1(19) . . ?
C4 N1 C3A 107.8(19) . . ?
C2 N1 C1 101.4(19) . . ?
C4 N1 C1 114.8(16) . . ?
C3A N1 C1 110.2(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C3A H3AA 109.5 . . ?
N1 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N1 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Cl1A Mo2 Cl2A 88.8(5) . . ?
Cl1A Mo2 Cl2A 91.2(5) 3_656 . ?
Cl2A Mo2 Cl2A 180.0 3_656 . ?
Cl1A Mo2 Na2 53.89(18) . . ?
Cl1A Mo2 Na2 126.11(18) 3_656 . ?
Cl2A Mo2 Na2 126.16(18) 3_656 . ?
Cl2A Mo2 Na2 53.84(18) . . ?
Cl3A Mo2 Na2 125.97(18) 1_545 . ?
Cl3A Mo2 Na2 54.03(18) 3_666 . ?
Cl2A Na2 Cl1A 103.2(4) . 3_666 ?
Cl2A Na2 Cl1A 76.8(4) 3_666 3_666 ?
Cl2A Na2 Cl1A 76.8(4) . . ?
Cl2A Na2 Cl1A 103.2(4) 3_666 . ?
Cl1A Na2 Cl1A 180.0 3_666 . ?
Cl2A Na2 Cl3A 103.8(5) . . ?
Cl2A Na2 Cl3A 76.2(5) 3_666 . ?
Cl1A Na2 Cl3A 77.4(5) 3_666 . ?
Cl1A Na2 Cl3A 102.6(5) . . ?
Cl3A Na2 Cl3A 180.0 3_666 . ?
Cl2A Na2 Mo2 45.78(16) . . ?
Cl2A Na2 Mo2 134.22(16) 3_666 . ?
Cl1A Na2 Mo2 134.26(16) 3_666 . ?
Cl1A Na2 Mo2 45.74(16) . . ?
Cl3A Na2 Mo2 45.9(3) 3_666 . ?
Cl3A Na2 Mo2 134.1(3) . . ?
N1 C1A H1AA 109.5 . . ?
N1 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1 C2A H2AA 109.5 . . ?
N1 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N1 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1 C3B H3BA 109.5 . . ?
N1 C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
N1 C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
N1 C4A H4AA 109.5 . . ?
N1 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
N1 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Mo2 Cl2A Na2 80.4(2) . . ?
Mo2 Cl1A Na2 80.4(2) . . ?


_refine_diff_density_max         0.534
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_TMA2AgMoCl6
_database_code_depnum_ccdc_archive 'CCDC 2480752'
loop_
_audit_author_name
_audit_author_address
'Devesh Chandra Binwal'
;JNCASR
India
;
_audit_update_record             
;
2025-10-13 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2025.6-RC13 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C8 H24 Ag Cl6 Mo N2'
_chemical_formula_moiety         C8H24AgCl6MoN2
_chemical_formula_weight         564.81
_chemical_melting_point          ?
_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                   9.0540(8)
_cell_length_b                   9.0540(8)
_cell_length_c                   6.7638(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     480.18(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3374
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.61
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_F_000             277
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.771
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      300(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            12457
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         27.037
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_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             232
_reflns_number_gt                200
_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       
'Bruker Instrument Service, BIS, v.6.2.12 (Bruker AXS Inc., 2023)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1773)'
_computing_publication_material  'Bruker SHELXTL'
_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)+4.8798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         232
_refine_ls_number_parameters     29
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Mo Mo -1.6832 0.6857 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_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
Cl1 Cl 0.2525(5) 0.1262(2) 0.750000 0.0887(15) Uani 1 4 d S T P . .
Mo1 Mo 0.000000 0.000000 0.500000 0.0466(6) Uani 0.5 12 d S T P A 1
Ag1 Ag 0.000000 0.000000 0.500000 0.0466(6) Uani 0.5 12 d S T P A 2
N1 N 0.333333 -0.333333 0.750000 0.044(4) Uani 1 12 d DS T P . .
C1 C 0.398(5) -0.334(9) 0.946(4) 0.08(2) Uani 0.0833 1 d D U P B -1
H1A H 0.513816 -0.310868 0.935924 0.114 Uiso 0.0833 1 calc R U P B -1
H1B H 0.329040 -0.443364 1.006309 0.114 Uiso 0.0833 1 calc R U P B -1
H1C H 0.395628 -0.247449 1.025663 0.114 Uiso 0.0833 1 calc R U P B -1
C2 C 0.167(2) -0.461(3) 0.822(4) 0.099(15) Uani 0.25 1 d D U P B -1
H2A H 0.083476 -0.431178 0.782098 0.149 Uiso 0.25 1 calc R U P B -1
H2B H 0.169661 -0.465428 0.963808 0.149 Uiso 0.25 1 calc R U P B -1
H2C H 0.138124 -0.570089 0.768299 0.149 Uiso 0.25 1 calc R U P B -1


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
Cl1 Ag1 2.604(3) . ?
Cl1 Mo1 2.604(3) . ?
Cl1 Mo1 2.604(3) 4 ?
N1 C2 1.448(16) . ?
N1 C1 1.452(19) . ?
C1 C2 2.00(2) . ?
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
Ag1 Cl1 Mo1 81.00(11) . 4 ?
Mo1 Cl1 Mo1 81.00(11) . 4 ?
Cl1 Mo1 Cl1 180.0 14_556 2 ?
Cl1 Mo1 Cl1 97.63(8) 14_556 . ?
Cl1 Mo1 Cl1 82.37(8) 2 . ?
Cl1 Mo1 Cl1 82.37(8) 14_556 13_556 ?
Cl1 Mo1 Cl1 97.63(8) 2 13_556 ?
Cl1 Mo1 Cl1 180.0 . 13_556 ?
Cl1 Mo1 Cl1 82.37(8) 14_556 15_556 ?
Cl1 Mo1 Cl1 97.63(8) 2 15_556 ?
Cl1 Mo1 Cl1 97.63(8) . 15_556 ?
Cl1 Mo1 Cl1 82.37(8) 13_556 15_556 ?
Cl1 Mo1 Cl1 97.63(8) 14_556 3 ?
Cl1 Mo1 Cl1 82.37(8) 2 3 ?
Cl1 Mo1 Cl1 82.37(8) . 3 ?
Cl1 Mo1 Cl1 97.63(8) 13_556 3 ?
Cl1 Mo1 Cl1 180.00(15) 15_556 3 ?
Cl1 Ag1 Cl1 180.0 14_556 2 ?
Cl1 Ag1 Cl1 97.63(8) 14_556 . ?
Cl1 Ag1 Cl1 82.37(8) 2 . ?
Cl1 Ag1 Cl1 82.37(8) 14_556 13_556 ?
Cl1 Ag1 Cl1 97.63(8) 2 13_556 ?
Cl1 Ag1 Cl1 180.0 . 13_556 ?
Cl1 Ag1 Cl1 82.37(8) 14_556 15_556 ?
Cl1 Ag1 Cl1 97.63(8) 2 15_556 ?
Cl1 Ag1 Cl1 97.63(8) . 15_556 ?
Cl1 Ag1 Cl1 82.37(8) 13_556 15_556 ?
Cl1 Ag1 Cl1 97.63(8) 14_556 3 ?
Cl1 Ag1 Cl1 82.37(8) 2 3 ?
Cl1 Ag1 Cl1 82.37(8) . 3 ?
Cl1 Ag1 Cl1 97.63(8) 13_556 3 ?
Cl1 Ag1 Cl1 180.00(15) 15_556 3 ?
C2 N1 C1 87.2(14) . . ?
N1 C1 C2 46.3(8) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 143.8 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 68.1 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C2 C1 H1C 104.8 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 46.5(9) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 134.7 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 64.3 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
C1 C2 H2C 114.8 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

