# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_(IPTMA)2CdBr4-143K
_database_code_depnum_ccdc_archive 'CCDC 1977068'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 H16 N), Br4 Cd'
_chemical_formula_sum            'C12 H32 Br4 Cd N2'
_chemical_formula_weight         636.44

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9526(5)
_cell_length_b                   13.5636(3)
_cell_length_c                   33.5878(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.288(3)
_cell_angle_gamma                90.00
_cell_volume                     6515.9(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    142.9(2)
_cell_measurement_reflns_used    22826
_cell_measurement_theta_min      2.5610
_cell_measurement_theta_max      29.9560

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3672
_exptl_absorpt_coefficient_mu    8.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      142.9(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66203
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14956
_reflns_number_gt                11377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0393P)²+241.6551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14956
_refine_ls_number_parameters     508
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.1644(4) 0.6296(4) 0.08997(18) 0.0254(14) Uani 1 1 d U . .
C20 C 0.1077(7) 0.5725(6) 0.0480(2) 0.041(2) Uani 1 1 d U . .
H20A H 0.0431 0.5726 0.0423 0.061 Uiso 1 1 calc R . .
H20B H 0.1301 0.5059 0.0515 0.061 Uiso 1 1 calc R . .
H20C H 0.1137 0.6028 0.0236 0.061 Uiso 1 1 calc R . .
C21 C 0.1531(6) 0.5786(6) 0.1266(2) 0.0392(19) Uani 1 1 d U . .
H21A H 0.0884 0.5797 0.1207 0.059 Uiso 1 1 calc R . .
H21B H 0.1898 0.6117 0.1542 0.059 Uiso 1 1 calc R . .
H21C H 0.1736 0.5115 0.1286 0.059 Uiso 1 1 calc R . .
C22 C 0.1261(5) 0.7350(5) 0.0852(2) 0.0275(16) Uani 1 1 d U . .
H22A H 0.0614 0.7296 0.0809 0.033 Uiso 1 1 calc R . .
C24 C 0.1231(7) 0.7883(6) 0.0454(3) 0.049(3) Uani 1 1 d U . .
H24A H 0.0894 0.7493 0.0192 0.073 Uiso 1 1 calc R . .
H24B H 0.1857 0.7989 0.0492 0.073 Uiso 1 1 calc R . .
H24C H 0.0924 0.8506 0.0423 0.073 Uiso 1 1 calc R . .
C23 C 0.1783(7) 0.7935(6) 0.1267(3) 0.049(3) Uani 1 1 d U . .
H23A H 0.1792 0.7579 0.1516 0.073 Uiso 1 1 calc R . .
H23B H 0.1480 0.8559 0.1241 0.073 Uiso 1 1 calc R . .
H23C H 0.2413 0.8041 0.1310 0.073 Uiso 1 1 calc R . .
C19 C 0.2629(6) 0.6289(7) 0.0983(3) 0.051(2) Uani 1 1 d U . .
H19A H 0.2690 0.6619 0.0744 0.076 Uiso 1 1 calc R . .
H19B H 0.2840 0.5620 0.1001 0.076 Uiso 1 1 calc R . .
H19C H 0.3001 0.6622 0.1257 0.076 Uiso 1 1 calc R . .
N5 N 0.1215(4) 0.3290(4) 0.23246(18) 0.0276(14) Uani 1 1 d U . .
C28 C 0.1432(6) 0.2178(5) 0.2345(2) 0.0328(17) Uani 1 1 d U . .
H28A H 0.0910 0.1827 0.2360 0.039 Uiso 1 1 calc R . .
C26 C 0.1210(6) 0.3596(7) 0.2752(2) 0.041(2) Uani 1 1 d U . .
H26A H 0.1819 0.3493 0.2993 0.061 Uiso 1 1 calc R . .
H26B H 0.0759 0.3209 0.2800 0.061 Uiso 1 1 calc R . .
H26C H 0.1048 0.4281 0.2737 0.061 Uiso 1 1 calc R . .
C29 C 0.1485(6) 0.1842(6) 0.1927(2) 0.0355(19) Uani 1 1 d U . .
H29A H 0.0920 0.2023 0.1672 0.053 Uiso 1 1 calc R . .
H29B H 0.1560 0.1139 0.1934 0.053 Uiso 1 1 calc R . .
H29C H 0.2009 0.2152 0.1909 0.053 Uiso 1 1 calc R . .
C25 C 0.0253(6) 0.3468(7) 0.1966(3) 0.044(2) Uani 1 1 d U . .
H25A H -0.0185 0.3067 0.2018 0.066 Uiso 1 1 calc R . .
H25B H 0.0230 0.3300 0.1684 0.066 Uiso 1 1 calc R . .
H25C H 0.0094 0.4150 0.1966 0.066 Uiso 1 1 calc R . .
C27 C 0.1894(6) 0.3913(6) 0.2243(3) 0.050(2) Uani 1 1 d U . .
H27A H 0.2514 0.3799 0.2474 0.075 Uiso 1 1 calc R . .
H27B H 0.1735 0.4596 0.2243 0.075 Uiso 1 1 calc R . .
H27C H 0.1871 0.3745 0.1961 0.075 Uiso 1 1 calc R . .
C30 C 0.2304(7) 0.1911(6) 0.2755(3) 0.048(3) Uani 1 1 d U . .
H30A H 0.2249 0.2133 0.3013 0.072 Uiso 1 1 calc R . .
H30B H 0.2835 0.2221 0.2744 0.072 Uiso 1 1 calc R . .
H30C H 0.2386 0.1209 0.2768 0.072 Uiso 1 1 calc R . .
N1 N 0.7179(4) 0.4745(4) 0.05274(17) 0.0217(13) Uani 1 1 d U . .
C1 C 0.7601(5) 0.4390(6) 0.0240(2) 0.0281(16) Uani 1 1 d U . .
H1A H 0.7926 0.3782 0.0356 0.042 Uiso 1 1 calc R . .
H1B H 0.8034 0.4874 0.0233 0.042 Uiso 1 1 calc R . .
H1C H 0.7118 0.4285 -0.0056 0.042 Uiso 1 1 calc R . .
C4 C 0.7945(5) 0.4859(5) 0.1013(2) 0.0245(15) Uani 1 1 d U . .
H4A H 0.8255 0.4217 0.1101 0.029 Uiso 1 1 calc R . .
C2 C 0.6679(5) 0.5684(5) 0.0348(2) 0.0233(16) Uani 1 1 d U . .
H2A H 0.6405 0.5915 0.0534 0.035 Uiso 1 1 calc R . .
H2B H 0.6196 0.5579 0.0052 0.035 Uiso 1 1 calc R . .
H2C H 0.7111 0.6168 0.0341 0.035 Uiso 1 1 calc R . .
C6 C 0.7549(6) 0.5091(7) 0.1329(2) 0.046(2) Uani 1 1 d U . .
H6A H 0.7083 0.4610 0.1299 0.070 Uiso 1 1 calc R . .
H6B H 0.7270 0.5735 0.1265 0.070 Uiso 1 1 calc R . .
H6C H 0.8040 0.5078 0.1628 0.070 Uiso 1 1 calc R . .
C3 C 0.6465(5) 0.4001(5) 0.0509(2) 0.0307(17) Uani 1 1 d U . .
H3A H 0.6182 0.4217 0.0693 0.046 Uiso 1 1 calc R . .
H3B H 0.6764 0.3376 0.0613 0.046 Uiso 1 1 calc R . .
H3C H 0.5993 0.3935 0.0208 0.046 Uiso 1 1 calc R . .
C5 C 0.8679(6) 0.5581(6) 0.1041(3) 0.037(2) Uani 1 1 d U . .
H5A H 0.8912 0.5400 0.0831 0.056 Uiso 1 1 calc R . .
H5B H 0.9184 0.5574 0.1335 0.056 Uiso 1 1 calc R . .
H5C H 0.8414 0.6230 0.0973 0.056 Uiso 1 1 calc R . .
N6 N 0.1327(4) 0.5163(4) 0.42837(16) 0.0196(12) Uani 1 1 d U . .
C35 C 0.0712(6) 0.3592(6) 0.3846(3) 0.044(2) Uani 1 1 d U . .
H35A H 0.0698 0.3307 0.4105 0.066 Uiso 1 1 calc R . .
H35B H 0.1300 0.3444 0.3845 0.066 Uiso 1 1 calc R . .
H35C H 0.0213 0.3322 0.3584 0.066 Uiso 1 1 calc R . .
C34 C 0.0596(5) 0.4696(5) 0.3853(2) 0.0244(16) Uani 1 1 d U . .
H34A H -0.0021 0.4822 0.3840 0.029 Uiso 1 1 calc R . .
C32 C 0.1155(5) 0.6239(5) 0.4287(2) 0.0263(17) Uani 1 1 d U . .
H32A H 0.0530 0.6347 0.4249 0.040 Uiso 1 1 calc R . .
H32B H 0.1232 0.6549 0.4048 0.040 Uiso 1 1 calc R . .
H32C H 0.1593 0.6515 0.4564 0.040 Uiso 1 1 calc R . .
C33 C 0.2305(5) 0.5002(6) 0.4342(2) 0.0294(17) Uani 1 1 d U . .
H33A H 0.2420 0.4308 0.4340 0.044 Uiso 1 1 calc R . .
H33B H 0.2741 0.5281 0.4619 0.044 Uiso 1 1 calc R . .
H33C H 0.2379 0.5314 0.4103 0.044 Uiso 1 1 calc R . .
C31 C 0.1239(5) 0.4733(6) 0.4679(2) 0.0316(17) Uani 1 1 d U . .
H31A H 0.1346 0.4035 0.4690 0.047 Uiso 1 1 calc R . .
H31B H 0.0623 0.4858 0.4650 0.047 Uiso 1 1 calc R . .
H31C H 0.1694 0.5033 0.4946 0.047 Uiso 1 1 calc R . .
C36 C 0.0613(6) 0.5179(6) 0.3450(2) 0.035(2) Uani 1 1 d U . .
H36A H 0.0538 0.5878 0.3464 0.053 Uiso 1 1 calc R . .
H36B H 0.0112 0.4921 0.3186 0.053 Uiso 1 1 calc R . .
H36C H 0.1199 0.5043 0.3446 0.053 Uiso 1 1 calc R . .
N3 N 0.5380(3) 0.4721(3) 0.22984(6) 0.0461(14) Uani 1 1 d DU . .
C17 C 0.5799(6) 0.6290(6) 0.2736(3) 0.043(2) Uani 1 1 d U . .
H17A H 0.5454 0.6596 0.2452 0.065 Uiso 1 1 calc R . .
H17B H 0.6331 0.6689 0.2914 0.065 Uiso 1 1 calc R . .
H17C H 0.5405 0.6226 0.2883 0.065 Uiso 1 1 calc R . .
C16 C 0.6116(7) 0.5305(6) 0.2675(3) 0.053(3) Uani 1 1 d U . .
H16A H 0.6576 0.5455 0.2564 0.064 Uiso 1 1 calc R . .
C13 C 0.5631(6) 0.3646(6) 0.2330(3) 0.0461(14) Uani 1 1 d U . .
H13A H 0.5726 0.3396 0.2615 0.069 Uiso 1 1 calc R . .
H13B H 0.6194 0.3567 0.2297 0.069 Uiso 1 1 calc R . .
H13C H 0.5132 0.3288 0.2100 0.069 Uiso 1 1 calc R . .
C15 C 0.4539(8) 0.4627(13) 0.2356(4) 0.104(4) Uani 1 1 d U . .
H15A H 0.4693 0.4370 0.2647 0.156 Uiso 1 1 calc R . .
H15B H 0.4113 0.4185 0.2136 0.156 Uiso 1 1 calc R . .
H15C H 0.4250 0.5262 0.2324 0.156 Uiso 1 1 calc R . .
C18 C 0.6653(8) 0.4733(9) 0.3073(4) 0.086(4) Uani 1 1 d U . .
H18A H 0.6820 0.4111 0.2992 0.130 Uiso 1 1 calc R . .
H18B H 0.6284 0.4624 0.3230 0.130 Uiso 1 1 calc R . .
H18C H 0.7210 0.5087 0.3260 0.130 Uiso 1 1 calc R . .
C14 C 0.5237(4) 0.5108(5) 0.18546(9) 0.096(3) Uani 1 1 d DU . .
H14A H 0.5828 0.5144 0.1845 0.144 Uiso 1 1 calc R . .
H14B H 0.4963 0.5753 0.1810 0.144 Uiso 1 1 calc R . .
H14C H 0.4828 0.4673 0.1625 0.144 Uiso 1 1 calc R . .
N2 N 0.4799(5) 0.1126(6) 0.0973(3) 0.0478(18) Uani 1 1 d U . .
C8 C 0.5077(6) 0.2091(8) 0.1266(3) 0.055(2) Uani 1 1 d U . .
H8A H 0.5676 0.2319 0.1301 0.083 Uiso 1 1 calc R . .
H8B H 0.5108 0.1949 0.1552 0.083 Uiso 1 1 calc R . .
H8C H 0.4616 0.2593 0.1122 0.083 Uiso 1 1 calc R . .
C9 C 0.3902(8) 0.0774(13) 0.0918(6) 0.140(4) Uani 1 1 d U . .
H9A H 0.3437 0.1272 0.0774 0.211 Uiso 1 1 calc R . .
H9B H 0.3932 0.0627 0.1203 0.211 Uiso 1 1 calc R . .
H9C H 0.3739 0.0189 0.0739 0.211 Uiso 1 1 calc R . .
C7 C 0.5541(7) 0.0405(7) 0.1189(4) 0.064(3) Uani 1 1 d U . .
H7A H 0.6123 0.0672 0.1219 0.097 Uiso 1 1 calc R . .
H7B H 0.5398 -0.0184 0.1013 0.097 Uiso 1 1 calc R . .
H7C H 0.5590 0.0253 0.1478 0.097 Uiso 1 1 calc R . .
C10 C 0.4718(13) 0.1371(11) 0.0531(4) 0.117(3) Uani 1 1 d U . .
H10 H 0.5381 0.1553 0.0657 0.141 Uiso 1 1 calc R . .
C12 C 0.4865(14) 0.0567(13) 0.0309(5) 0.151(5) Uani 1 1 d U . .
H12A H 0.4832 0.0782 0.0030 0.226 Uiso 1 1 calc R . .
H12B H 0.4392 0.0078 0.0257 0.226 Uiso 1 1 calc R . .
H12C H 0.5470 0.0288 0.0487 0.226 Uiso 1 1 calc R . .
C11 C 0.4427(12) 0.2382(12) 0.0331(5) 0.115(4) Uani 1 1 d U . .
H11A H 0.4409 0.2823 0.0550 0.173 Uiso 1 1 calc R . .
H11B H 0.3818 0.2346 0.0084 0.173 Uiso 1 1 calc R . .
H11C H 0.4869 0.2621 0.0231 0.173 Uiso 1 1 calc R . .
Cd1 Cd 0.14167(3) 0.25984(3) 0.069884(14) 0.01735(11) Uani 1 1 d U . .
Br2 Br 0.00482(4) 0.34676(5) 0.07739(2) 0.02136(15) Uani 1 1 d U . .
Br3 Br 0.13698(5) 0.07186(5) 0.07769(2) 0.02467(16) Uani 1 1 d U . .
Br1 Br 0.29414(5) 0.33049(5) 0.13205(2) 0.0314(2) Uani 1 1 d U . .
Br4 Br 0.13942(6) 0.30725(6) -0.00515(2) 0.03621(19) Uani 1 1 d U . .
Cd2 Cd 0.81355(3) 0.22631(4) 0.231160(14) 0.02039(11) Uani 1 1 d U . .
Br5 Br 0.76768(5) 0.21912(5) 0.14676(2) 0.02815(18) Uani 1 1 d U . .
Br8 Br 0.96592(5) 0.12940(6) 0.27507(3) 0.0347(2) Uani 1 1 d U . .
Br7 Br 0.68478(5) 0.14434(7) 0.24705(2) 0.0407(2) Uani 1 1 d U . .
Br6 Br 0.83714(7) 0.40751(6) 0.25589(3) 0.0451(3) Uani 1 1 d U . .
Cd3 Cd 0.50185(3) 0.74003(4) 0.094416(16) 0.02340(12) Uani 1 1 d U . .
Br11 Br 0.47832(5) 0.55178(5) 0.08203(2) 0.02579(17) Uani 1 1 d U . .
Br12 Br 0.65763(5) 0.80006(6) 0.09730(3) 0.03412(19) Uani 1 1 d U . .
Br10 Br 0.49508(6) 0.79423(6) 0.16621(3) 0.0477(2) Uani 1 1 d U . .
Br9 Br 0.35962(7) 0.82074(6) 0.02944(3) 0.0530(3) Uani 1 1 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
N4 C19 1.470(11) . ?
N4 C21 1.492(11) . ?
N4 C20 1.508(9) . ?
N4 C22 1.535(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.497(10) . ?
C22 C24 1.502(12) . ?
C22 H22A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N5 C25 1.492(9) . ?
N5 C27 1.491(12) . ?
N5 C26 1.497(10) . ?
N5 C28 1.542(9) . ?
C28 C30 1.505(10) . ?
C28 C29 1.516(12) . ?
C28 H28A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 C2 1.482(8) . ?
N1 C1 1.482(10) . ?
N1 C3 1.502(9) . ?
N1 C4 1.553(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 C6 1.491(12) . ?
C4 C5 1.497(11) . ?
C4 H4A 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N6 C32 1.485(9) . ?
N6 C33 1.499(9) . ?
N6 C31 1.512(10) . ?
N6 C34 1.537(8) . ?
C35 C34 1.511(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 C36 1.512(11) . ?
C34 H34A 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N3 C15 1.444(14) . ?
N3 C14 1.4992(19) . ?
N3 C13 1.503(10) . ?
N3 C16 1.514(9) . ?
C17 C16 1.475(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 C18 1.452(14) . ?
C16 H16A 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N2 C9 1.440(16) . ?
N2 C7 1.457(12) . ?
N2 C10 1.471(16) . ?
N2 C8 1.579(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 C12 1.40(2) . ?
C10 C11 1.51(2) . ?
C10 H10 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
Cd1 Br3 2.5675(8) . ?
Cd1 Br4 2.5857(9) . ?
Cd1 Br1 2.5876(8) . ?
Cd1 Br2 2.5898(9) . ?
Cd2 Br6 2.5681(9) . ?
Cd2 Br8 2.5760(8) . ?
Cd2 Br7 2.5907(10) . ?
Cd2 Br5 2.5970(8) . ?
Cd3 Br10 2.5686(11) . ?
Cd3 Br12 2.5757(10) . ?
Cd3 Br11 2.5875(8) . ?
Cd3 Br9 2.5930(9) . ?

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
C19 N4 C21 110.5(6) . . ?
C19 N4 C20 108.8(7) . . ?
C21 N4 C20 106.9(6) . . ?
C19 N4 C22 111.7(6) . . ?
C21 N4 C22 109.3(6) . . ?
C20 N4 C22 109.5(5) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 111.1(7) . . ?
C23 C22 N4 111.3(5) . . ?
C24 C22 N4 113.3(7) . . ?
C23 C22 H22A 106.9 . . ?
C24 C22 H22A 106.9 . . ?
N4 C22 H22A 106.9 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 N5 C27 109.4(6) . . ?
C25 N5 C26 106.7(7) . . ?
C27 N5 C26 109.4(6) . . ?
C25 N5 C28 108.9(6) . . ?
C27 N5 C28 113.3(7) . . ?
C26 N5 C28 108.9(6) . . ?
C30 C28 C29 111.5(7) . . ?
C30 C28 N5 112.0(6) . . ?
C29 C28 N5 110.9(6) . . ?
C30 C28 H28A 107.4 . . ?
C29 C28 H28A 107.4 . . ?
N5 C28 H28A 107.4 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 N1 C1 109.4(5) . . ?
C2 N1 C3 107.4(5) . . ?
C1 N1 C3 108.1(5) . . ?
C2 N1 C4 111.9(5) . . ?
C1 N1 C4 110.1(5) . . ?
C3 N1 C4 109.9(5) . . ?
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 . . ?
C6 C4 C5 112.6(7) . . ?
C6 C4 N1 112.6(6) . . ?
C5 C4 N1 111.1(6) . . ?
C6 C4 H4A 106.7 . . ?
C5 C4 H4A 106.7 . . ?
N1 C4 H4A 106.7 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32 N6 C33 109.1(6) . . ?
C32 N6 C31 106.5(6) . . ?
C33 N6 C31 109.0(5) . . ?
C32 N6 C34 110.2(5) . . ?
C33 N6 C34 112.0(5) . . ?
C31 N6 C34 109.9(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C34 C36 111.4(7) . . ?
C35 C34 N6 112.0(5) . . ?
C36 C34 N6 110.9(6) . . ?
C35 C34 H34A 107.4 . . ?
C36 C34 H34A 107.4 . . ?
N6 C34 H34A 107.4 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 N3 C14 115.0(6) . . ?
C15 N3 C13 97.9(8) . . ?
C14 N3 C13 109.2(5) . . ?
C15 N3 C16 111.0(7) . . ?
C14 N3 C16 111.6(5) . . ?
C13 N3 C16 111.4(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C16 C17 117.0(9) . . ?
C18 C16 N3 114.3(8) . . ?
C17 C16 N3 113.8(7) . . ?
C18 C16 H16A 103.1 . . ?
C17 C16 H16A 103.1 . . ?
N3 C16 H16A 103.1 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 N2 C7 112.5(10) . . ?
C9 N2 C10 107.9(11) . . ?
C7 N2 C10 110.1(10) . . ?
C9 N2 C8 110.1(10) . . ?
C7 N2 C8 107.7(7) . . ?
C10 N2 C8 108.5(9) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C10 N2 113.7(12) . . ?
C12 C10 C11 124.4(14) . . ?
N2 C10 C11 121.8(13) . . ?
C12 C10 H10 91.4 . . ?
N2 C10 H10 91.4 . . ?
C11 C10 H10 91.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.4 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Br3 Cd1 Br4 110.98(3) . . ?
Br3 Cd1 Br1 110.17(3) . . ?
Br4 Cd1 Br1 107.26(3) . . ?
Br3 Cd1 Br2 112.22(3) . . ?
Br4 Cd1 Br2 109.47(3) . . ?
Br1 Cd1 Br2 106.53(3) . . ?
Br6 Cd2 Br8 109.71(3) . . ?
Br6 Cd2 Br7 111.11(4) . . ?
Br8 Cd2 Br7 107.24(3) . . ?
Br6 Cd2 Br5 108.61(3) . . ?
Br8 Cd2 Br5 110.12(3) . . ?
Br7 Cd2 Br5 110.06(3) . . ?
Br10 Cd3 Br12 108.37(3) . . ?
Br10 Cd3 Br11 111.71(3) . . ?
Br12 Cd3 Br11 112.76(3) . . ?
Br10 Cd3 Br9 106.52(4) . . ?
Br12 Cd3 Br9 111.60(4) . . ?
Br11 Cd3 Br9 105.71(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
C19 N4 C22 C23 -61.4(10) . . . . ?
C21 N4 C22 C23 61.2(9) . . . . ?
C20 N4 C22 C23 178.0(8) . . . . ?
C19 N4 C22 C24 64.7(8) . . . . ?
C21 N4 C22 C24 -172.7(6) . . . . ?
C20 N4 C22 C24 -55.8(9) . . . . ?
C25 N5 C28 C30 -168.4(8) . . . . ?
C27 N5 C28 C30 69.5(9) . . . . ?
C26 N5 C28 C30 -52.4(9) . . . . ?
C25 N5 C28 C29 66.3(9) . . . . ?
C27 N5 C28 C29 -55.7(8) . . . . ?
C26 N5 C28 C29 -177.6(6) . . . . ?
C2 N1 C4 C6 65.4(8) . . . . ?
C1 N1 C4 C6 -172.7(6) . . . . ?
C3 N1 C4 C6 -53.8(8) . . . . ?
C2 N1 C4 C5 -62.1(8) . . . . ?
C1 N1 C4 C5 59.8(7) . . . . ?
C3 N1 C4 C5 178.7(6) . . . . ?
C32 N6 C34 C35 -176.9(7) . . . . ?
C33 N6 C34 C35 61.5(9) . . . . ?
C31 N6 C34 C35 -59.8(9) . . . . ?
C32 N6 C34 C36 57.9(8) . . . . ?
C33 N6 C34 C36 -63.7(8) . . . . ?
C31 N6 C34 C36 175.0(6) . . . . ?
C15 N3 C16 C18 82.3(13) . . . . ?
C14 N3 C16 C18 -148.1(10) . . . . ?
C13 N3 C16 C18 -25.7(13) . . . . ?
C15 N3 C16 C17 -55.8(12) . . . . ?
C14 N3 C16 C17 73.8(10) . . . . ?
C13 N3 C16 C17 -163.8(8) . . . . ?
C9 N2 C10 C12 -86.1(17) . . . . ?
C7 N2 C10 C12 37.1(18) . . . . ?
C8 N2 C10 C12 154.7(14) . . . . ?
C9 N2 C10 C11 89.3(17) . . . . ?
C7 N2 C10 C11 -147.6(14) . . . . ?
C8 N2 C10 C11 -30.0(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.374
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.289
####################################################################### 
# 
# 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_(IPTMA)2MnBr4-253K
_database_code_depnum_ccdc_archive 'CCDC 1977072'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 N), Br4 Mn'
_chemical_formula_sum            'C12 Br4 Mn N2'
_chemical_formula_weight         546.72

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   13.6445(16)
_cell_length_b                   9.7917(15)
_cell_length_c                   16.534(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2209.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    252.94(11)
_cell_measurement_reflns_used    1946
_cell_measurement_theta_min      2.8260
_cell_measurement_theta_max      19.4120

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    7.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.07522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      252.94(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18803
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2070
_reflns_number_gt                938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2070
_refine_ls_number_parameters     138
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2737
_refine_ls_wR_factor_gt          0.2422
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1242(8) 0.2500 0.0845(9) 0.105(3) Uani 1 2 d SU . .
C2 C 0.100(2) 0.2500 0.1705(16) 0.210(9) Uani 1 2 d SU . .
N2 N 0.0040(18) 0.7500 0.3370(16) 0.223(7) Uani 1 2 d SDU . .
C5 C -0.007(2) 0.610(3) 0.381(2) 0.329(15) Uani 1 1 d U . .
C6 C -0.120(2) 0.7500 0.321(2) 0.223(7) Uani 1 2 d SU . .
C7 C 0.023(2) 0.7500 0.2489(17) 0.250(10) Uani 1 2 d SDU . .
Br1 Br 0.07120(13) 0.2500 0.39735(17) 0.1576(10) Uani 1 2 d SU A .
Br3 Br 0.31984(12) 0.2500 0.54476(11) 0.1113(8) Uani 1 2 d SU A .
Mn2 Mn 0.25254(15) 0.2500 0.40442(14) 0.0977(9) Uani 1 2 d SU . .
C8A C 0.135(5) 0.818(4) 0.275(4) 0.253(16) Uani 0.50 1 d PU . 1
Br2A Br 0.3200(7) 0.0729(8) 0.3252(6) 0.166(3) Uani 0.50 1 d PU A 1
C1A C 0.073(2) 0.379(3) 0.077(2) 0.146(8) Uani 0.50 1 d PU . 1
C3A C 0.226(4) 0.2500 0.100(3) 0.127(10) Uani 0.50 2 d SPU . 1
C4A C 0.277(3) 0.131(5) 0.118(3) 0.156(14) Uani 0.50 1 d PU . 1
C8B C 0.063(2) 0.901(4) 0.253(3) 0.212(14) Uani 0.50 1 d PU . 2
Br2B Br 0.3102(8) 0.0125(7) 0.3506(6) 0.148(2) Uani 0.50 1 d PU A 2
C1B C 0.089(2) 0.349(4) 0.023(2) 0.163(10) Uani 0.50 1 d PU . 2
C3B C 0.237(3) 0.2500 0.058(3) 0.110(9) Uani 0.50 2 d SPU . 2
C4B C 0.282(3) 0.124(5) 0.068(2) 0.137(12) Uani 0.50 1 d PU . 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
N1 C1A 1.44(3) 8_565 ?
N1 C1A 1.44(3) . ?
N1 C3A 1.41(5) . ?
N1 C1B 1.48(3) 8_565 ?
N1 C1B 1.48(3) . ?
N1 C2 1.46(3) . ?
N1 C3B 1.60(4) . ?
C2 C1A 2.03(5) 8_565 ?
C2 C1A 2.03(5) . ?
N2 C7 1.480(2) . ?
N2 C5 1.55(3) 8_575 ?
N2 C5 1.55(3) . ?
N2 C6 1.72(4) . ?
C7 C8B 1.58(4) . ?
C7 C8B 1.58(4) 8_575 ?
C7 C8A 1.72(7) . ?
C7 C8A 1.72(7) 8_575 ?
Br1 Mn2 2.477(3) . ?
Br3 Mn2 2.495(3) . ?
Mn2 Br2A 2.361(9) 8_565 ?
Mn2 Br2A 2.361(9) . ?
Mn2 Br2B 2.610(9) 8_565 ?
Mn2 Br2B 2.610(9) . ?
C8A C8A 1.33(8) 8_575 ?
C3A C4A 1.39(5) 8_565 ?
C3A C4A 1.39(5) . ?
C1B C1B 1.95(8) 8_565 ?
C3B C4B 1.39(5) 8_565 ?
C3B C4B 1.39(5) . ?

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
C1A N1 C1A 121(3) 8_565 . ?
C1A N1 C3A 119.3(14) 8_565 . ?
C1A N1 C3A 119.3(14) . . ?
C1A N1 C1B 37.8(17) 8_565 8_565 ?
C1A N1 C1B 111(2) . 8_565 ?
C3A N1 C1B 116(2) . 8_565 ?
C1A N1 C1B 111(2) 8_565 . ?
C1A N1 C1B 37.8(17) . . ?
C3A N1 C1B 116(2) . . ?
C1B N1 C1B 82(3) 8_565 . ?
C1A N1 C2 88.9(18) 8_565 . ?
C1A N1 C2 88.9(18) . . ?
C3A N1 C2 93(2) . . ?
C1B N1 C2 126.3(18) 8_565 . ?
C1B N1 C2 126.3(18) . . ?
C1A N1 C3B 116.0(15) 8_565 . ?
C1A N1 C3B 116.0(15) . . ?
C3A N1 C3B 26(3) . . ?
C1B N1 C3B 97(2) 8_565 . ?
C1B N1 C3B 97(2) . . ?
C2 N1 C3B 119(2) . . ?
N1 C2 C1A 45.2(10) . 8_565 ?
N1 C2 C1A 45.2(10) . . ?
C1A C2 C1A 77(2) 8_565 . ?
C7 N2 C5 118.3(16) . 8_575 ?
C7 N2 C5 118.3(16) . . ?
C5 N2 C5 123(3) 8_575 . ?
C7 N2 C6 91(2) . . ?
C5 N2 C6 88.8(17) 8_575 . ?
C5 N2 C6 88.8(17) . . ?
N2 C7 C8B 91(2) . . ?
N2 C7 C8B 91(2) . 8_575 ?
C8B C7 C8B 140(4) . 8_575 ?
N2 C7 C8A 85(3) . . ?
C8B C7 C8A 47.4(19) . . ?
C8B C7 C8A 93(3) 8_575 . ?
N2 C7 C8A 85(3) . 8_575 ?
C8B C7 C8A 93(3) . 8_575 ?
C8B C7 C8A 47.4(19) 8_575 8_575 ?
C8A C7 C8A 46(4) . 8_575 ?
Br2A Mn2 Br2A 94.6(4) 8_565 . ?
Br2A Mn2 Br1 111.3(3) 8_565 . ?
Br2A Mn2 Br1 111.3(3) . . ?
Br2A Mn2 Br3 111.9(2) 8_565 . ?
Br2A Mn2 Br3 111.9(2) . . ?
Br1 Mn2 Br3 114.29(11) . . ?
Br2A Mn2 Br2B 16.1(3) 8_565 8_565 ?
Br2A Mn2 Br2B 110.4(2) . 8_565 ?
Br1 Mn2 Br2B 106.5(3) . 8_565 ?
Br3 Mn2 Br2B 101.9(2) . 8_565 ?
Br2A Mn2 Br2B 110.4(2) 8_565 . ?
Br2A Mn2 Br2B 16.1(3) . . ?
Br1 Mn2 Br2B 106.5(3) . . ?
Br3 Mn2 Br2B 101.9(2) . . ?
Br2B Mn2 Br2B 125.9(4) 8_565 . ?
C8A C8A C7 67.2(18) 8_575 . ?
N1 C1A C2 45.8(14) . . ?
C4A C3A C4A 113(5) 8_565 . ?
C4A C3A N1 122(3) 8_565 . ?
C4A C3A N1 122(3) . . ?
N1 C1B C1B 48.9(16) . 8_565 ?
C4B C3B C4B 126(5) 8_565 . ?
C4B C3B N1 113(2) 8_565 . ?
C4B C3B N1 113(2) . . ?

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
C1A N1 C2 C1A 121(3) . . . 8_565 ?
C3A N1 C2 C1A -119.3(14) . . . 8_565 ?
C1B N1 C2 C1A 6(3) 8_565 . . 8_565 ?
C1B N1 C2 C1A 115(2) . . . 8_565 ?
C3B N1 C2 C1A -119.3(14) . . . 8_565 ?
C1A N1 C2 C1A -121(3) 8_565 . . . ?
C3A N1 C2 C1A 119.3(14) . . . . ?
C1B N1 C2 C1A -115(2) 8_565 . . . ?
C1B N1 C2 C1A -6(3) . . . . ?
C3B N1 C2 C1A 119.3(14) . . . . ?
C5 N2 C7 C8B 21(3) 8_575 . . . ?
C5 N2 C7 C8B -161(3) . . . . ?
C6 N2 C7 C8B 110.1(19) . . . . ?
C5 N2 C7 C8B 161(3) 8_575 . . 8_575 ?
C5 N2 C7 C8B -21(3) . . . 8_575 ?
C6 N2 C7 C8B -110.1(19) . . . 8_575 ?
C5 N2 C7 C8A 68(3) 8_575 . . . ?
C5 N2 C7 C8A -114(3) . . . . ?
C6 N2 C7 C8A 157.1(18) . . . . ?
C5 N2 C7 C8A 114(3) 8_575 . . 8_575 ?
C5 N2 C7 C8A -68(3) . . . 8_575 ?
C6 N2 C7 C8A -157.1(18) . . . 8_575 ?
N2 C7 C8A C8A 87.9(10) . . . 8_575 ?
C8B C7 C8A C8A -176(3) . . . 8_575 ?
C8B C7 C8A C8A -3(2) 8_575 . . 8_575 ?
C1A N1 C1A C2 88(3) 8_565 . . . ?
C3A N1 C1A C2 -92(3) . . . . ?
C1B N1 C1A C2 129(2) 8_565 . . . ?
C1B N1 C1A C2 172(4) . . . . ?
C3B N1 C1A C2 -122(2) . . . . ?
C1A C2 C1A N1 -38.5(17) 8_565 . . . ?
C1A N1 C3A C4A -172(4) 8_565 . . 8_565 ?
C1A N1 C3A C4A 9(5) . . . 8_565 ?
C1B N1 C3A C4A 145(4) 8_565 . . 8_565 ?
C1B N1 C3A C4A 51(5) . . . 8_565 ?
C2 N1 C3A C4A -82(4) . . . 8_565 ?
C3B N1 C3A C4A 98(4) . . . 8_565 ?
C1A N1 C3A C4A -9(5) 8_565 . . . ?
C1A N1 C3A C4A 172(4) . . . . ?
C1B N1 C3A C4A -51(5) 8_565 . . . ?
C1B N1 C3A C4A -145(4) . . . . ?
C2 N1 C3A C4A 82(4) . . . . ?
C3B N1 C3A C4A -98(4) . . . . ?
C1A N1 C1B C1B -25(2) 8_565 . . 8_565 ?
C1A N1 C1B C1B -140(3) . . . 8_565 ?
C3A N1 C1B C1B 115(3) . . . 8_565 ?
C2 N1 C1B C1B -130(3) . . . 8_565 ?
C3B N1 C1B C1B 96.3(19) . . . 8_565 ?
C1A N1 C3B C4B -179(3) 8_565 . . 8_565 ?
C1A N1 C3B C4B 29(4) . . . 8_565 ?
C3A N1 C3B C4B -75(3) . . . 8_565 ?
C1B N1 C3B C4B 146(3) 8_565 . . 8_565 ?
C1B N1 C3B C4B 63(4) . . . 8_565 ?
C2 N1 C3B C4B -75(3) . . . 8_565 ?
C1A N1 C3B C4B -29(4) 8_565 . . . ?
C1A N1 C3B C4B 179(3) . . . . ?
C3A N1 C3B C4B 75(3) . . . . ?
C1B N1 C3B C4B -63(4) 8_565 . . . ?
C1B N1 C3B C4B -146(3) . . . . ?
C2 N1 C3B C4B 75(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_(IPTMA)2MnBr4-143K
_database_code_depnum_ccdc_archive 'CCDC 1977070'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 H16 N), Br4 Mn'
_chemical_formula_sum            'C12 H32 Br4 Mn N2'
_chemical_formula_weight         578.98

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8236(13)
_cell_length_b                   13.7526(12)
_cell_length_c                   18.668(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.339(9)
_cell_angle_gamma                90.00
_cell_volume                     2176.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3630
_cell_measurement_theta_min      2.5000
_cell_measurement_theta_max      24.4610

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    7.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19547
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3834
_reflns_number_gt                2352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3834
_refine_ls_number_parameters     172
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.2074
_refine_ls_R_factor_gt           0.1610
_refine_ls_wR_factor_ref         0.4864
_refine_ls_wR_factor_gt          0.4676
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.078
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.859(3) 0.3654(17) 0.5928(14) 0.080(4) Uani 1 1 d U . .
C5 C 0.962(3) 0.206(2) 0.566(2) 0.106(8) Uani 1 1 d DU . .
H5A H 0.9355 0.1365 0.5566 0.160 Uiso 1 1 calc R . .
H5B H 1.0669 0.2137 0.6152 0.160 Uiso 1 1 calc R . .
H5C H 0.9612 0.2335 0.5176 0.160 Uiso 1 1 calc R . .
C4 C 0.843(3) 0.257(2) 0.580(2) 0.099(6) Uani 1 1 d DU . .
H4A H 0.7746 0.2676 0.5186 0.119 Uiso 1 1 calc R . .
C2 C 0.902(5) 0.414(3) 0.535(3) 0.135(10) Uani 1 1 d U . .
H2A H 0.9081 0.4847 0.5444 0.202 Uiso 1 1 calc R . .
H2B H 0.8218 0.3999 0.4777 0.202 Uiso 1 1 calc R . .
H2C H 1.0048 0.3902 0.5461 0.202 Uiso 1 1 calc R . .
C3 C 0.973(5) 0.376(3) 0.683(2) 0.129(9) Uani 1 1 d U . .
H3A H 0.9866 0.4454 0.6976 0.194 Uiso 1 1 calc R . .
H3B H 1.0752 0.3485 0.6959 0.194 Uiso 1 1 calc R . .
H3C H 0.9333 0.3421 0.7146 0.194 Uiso 1 1 calc R . .
C1 C 0.730(4) 0.417(3) 0.582(2) 0.113(8) Uani 1 1 d U . .
H1A H 0.7589 0.4861 0.5945 0.170 Uiso 1 1 calc R . .
H1B H 0.6952 0.3920 0.6189 0.170 Uiso 1 1 calc R . .
H1C H 0.6444 0.4112 0.5240 0.170 Uiso 1 1 calc R . .
C6 C 0.715(4) 0.206(2) 0.581(2) 0.095(8) Uani 1 1 d U . .
H6A H 0.7225 0.1362 0.5708 0.143 Uiso 1 1 calc R . .
H6B H 0.6141 0.2312 0.5371 0.143 Uiso 1 1 calc R . .
H6C H 0.7236 0.2139 0.6349 0.143 Uiso 1 1 calc R . .
N2 N 0.478(2) 1.0168(13) 0.6906(12) 0.070(4) Uani 1 1 d U . .
C9 C 0.591(3) 1.009(2) 0.7834(15) 0.086(7) Uani 1 1 d U . .
H9A H 0.6143 0.9406 0.7990 0.129 Uiso 1 1 calc R . .
H9B H 0.5424 1.0384 0.8129 0.129 Uiso 1 1 calc R . .
H9C H 0.6890 1.0437 0.7981 0.129 Uiso 1 1 calc R . .
C8 C 0.456(3) 1.1245(19) 0.6763(17) 0.081(6) Uani 1 1 d U . .
H8A H 0.3848 1.1371 0.6170 0.121 Uiso 1 1 calc R . .
H8B H 0.5577 1.1555 0.6945 0.121 Uiso 1 1 calc R . .
H8C H 0.4092 1.1510 0.7079 0.121 Uiso 1 1 calc R . .
C7 C 0.564(3) 0.994(2) 0.6475(18) 0.089(6) Uani 1 1 d U . .
H7A H 0.5887 0.9249 0.6525 0.133 Uiso 1 1 calc R . .
H7B H 0.6626 1.0319 0.6724 0.133 Uiso 1 1 calc R . .
H7C H 0.4991 1.0117 0.5887 0.133 Uiso 1 1 calc R . .
C10 C 0.335(3) 0.965(2) 0.6691(18) 0.087(5) Uani 1 1 d U . .
H10A H 0.2746 0.9695 0.6071 0.104 Uiso 1 1 calc R . .
C11 C 0.232(4) 1.010(3) 0.692(2) 0.118(9) Uani 1 1 d U . .
H11A H 0.2270 1.0804 0.6815 0.177 Uiso 1 1 calc R . .
H11B H 0.2722 0.9995 0.7516 0.177 Uiso 1 1 calc R . .
H11C H 0.1264 0.9822 0.6599 0.177 Uiso 1 1 calc R . .
C12 C 0.353(4) 0.856(2) 0.685(2) 0.110(9) Uani 1 1 d U . .
H12A H 0.4246 0.8300 0.6674 0.164 Uiso 1 1 calc R . .
H12B H 0.2498 0.8252 0.6530 0.164 Uiso 1 1 calc R . .
H12C H 0.3966 0.8440 0.7441 0.164 Uiso 1 1 calc R . .
Br1 Br 0.6816(3) 0.66047(17) 0.44727(13) 0.0649(9) Uani 1 1 d U . .
Br2 Br 1.0650(4) 0.6645(2) 0.6745(3) 0.133(2) Uani 1 1 d U . .
Br3 Br 0.8172(4) 0.91727(17) 0.5751(2) 0.0932(11) Uani 1 1 d U . .
Br4 Br 0.6342(5) 0.7008(3) 0.6492(2) 0.1131(15) Uani 1 1 d U . .
Mn1 Mn 0.8007(3) 0.7386(2) 0.58695(19) 0.0490(9) Uani 1 1 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
N1 C1 1.38(4) . ?
N1 C2 1.50(4) . ?
N1 C3 1.48(4) . ?
N1 C4 1.50(4) . ?
C5 C4 1.498(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C6 1.45(4) . ?
C4 H4A 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 C10 1.44(3) . ?
N2 C7 1.46(3) . ?
N2 C9 1.52(3) . ?
N2 C8 1.50(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.43(4) . ?
C10 C12 1.52(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Br1 Mn1 2.498(4) . ?
Br2 Mn1 2.483(4) . ?
Br3 Mn1 2.480(4) . ?
Br4 Mn1 2.493(4) . ?

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
C1 N1 C2 103(3) . . ?
C1 N1 C3 103(3) . . ?
C2 N1 C3 116(3) . . ?
C1 N1 C4 118(2) . . ?
C2 N1 C4 112(3) . . ?
C3 N1 C4 104(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 C4 C6 122(3) . . ?
C5 C4 N1 118(2) . . ?
C6 C4 N1 121(2) . . ?
C5 C4 H4A 90.0 . . ?
C6 C4 H4A 90.0 . . ?
N1 C4 H4A 90.0 . . ?
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 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 N2 C7 120(2) . . ?
C10 N2 C9 109(2) . . ?
C7 N2 C9 109(2) . . ?
C10 N2 C8 114(2) . . ?
C7 N2 C8 101(2) . . ?
C9 N2 C8 103.3(19) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C10 C11 116(3) . . ?
N2 C10 C12 116(3) . . ?
C11 C10 C12 113(3) . . ?
N2 C10 H10A 103.0 . . ?
C11 C10 H10A 103.0 . . ?
C12 C10 H10A 103.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Br3 Mn1 Br2 111.82(15) . . ?
Br3 Mn1 Br4 109.62(16) . . ?
Br2 Mn1 Br4 108.8(2) . . ?
Br3 Mn1 Br1 110.50(15) . . ?
Br2 Mn1 Br1 107.05(15) . . ?
Br4 Mn1 Br1 108.99(15) . . ?

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
C1 N1 C4 C5 162(3) . . . . ?
C2 N1 C4 C5 42(4) . . . . ?
C3 N1 C4 C5 -85(4) . . . . ?
C1 N1 C4 C6 -18(4) . . . . ?
C2 N1 C4 C6 -138(3) . . . . ?
C3 N1 C4 C6 95(4) . . . . ?
C7 N2 C10 C11 -160(3) . . . . ?
C9 N2 C10 C11 73(3) . . . . ?
C8 N2 C10 C11 -41(3) . . . . ?
C7 N2 C10 C12 63(3) . . . . ?
C9 N2 C10 C12 -64(3) . . . . ?
C8 N2 C10 C12 -178(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.080
_refine_diff_density_min         -2.586
_refine_diff_density_rms         0.318

# start Validation Reply Form
_vrf_PLAT084_IPTMA2MnBr4-143K    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: The question is caused by the quasi-static thermal motion of atoms.
;
_vrf_PLAT082_IPTMA2MnBr4-143K    
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The question is caused by the quasi-static thermal motion of atoms.
;
_vrf_PLAT097_IPTMA2MnBr4-143K    
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.08 eA-3  
RESPONSE: The question is caused by the quasi-static thermal motion of atoms.
;
_vrf_PLAT242_IPTMA2MnBr4-143K    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Mn1 Check 
RESPONSE: The question is caused by the quasi-static thermal motion of atoms.
;
_vrf_PLAT341_IPTMA2MnBr4-143K    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0475 Ang.  
RESPONSE: This question was caused by poor crystal quality at low temperature.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_(IPTMA)2CdBr4-253K
_database_code_depnum_ccdc_archive 'CCDC 1977069'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 N), Br4 Cd'
_chemical_formula_sum            'C12 Br4 Cd N2'
_chemical_formula_weight         604.18

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.6730(9)
_cell_length_b                   9.7984(8)
_cell_length_c                   16.6817(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2234.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    252.98(10)
_cell_measurement_reflns_used    2891
_cell_measurement_theta_min      2.8170
_cell_measurement_theta_max      21.7280

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    8.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      252.98(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12894
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2711
_reflns_number_gt                1254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1697P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2711
_refine_ls_number_parameters     131
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2929
_refine_ls_wR_factor_gt          0.2560
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.895(2) 0.2500 0.3274(17) 0.206(8) Uani 1 2 d SU . .
C8 C 0.5699(17) 0.103(2) 0.7494(12) 0.227(8) Uani 1 1 d U . .
C1 C 0.9272(9) 0.1249(13) 0.4487(8) 0.138(3) Uani 1 1 d U . .
N1 N 0.8773(10) 0.2500 0.4172(11) 0.138(3) Uani 1 2 d SU . .
Cd1 Cd 0.24878(6) 0.2500 0.40316(6) 0.0976(5) Uani 1 2 d SU . .
Br1 Br 0.18033(12) 0.2500 0.54759(9) 0.1130(6) Uani 1 2 d SU A .
Br2 Br 0.43517(12) 0.2500 0.39219(15) 0.1526(9) Uani 1 2 d SU A .
N2 N 0.5026(15) 0.2500 0.6588(13) 0.180(5) Uani 1 2 d SDU . .
C5 C 0.387(2) 0.2500 0.6808(17) 0.180(5) Uani 1 2 d SU . .
C3 C 0.766(4) 0.2500 0.436(3) 0.130(9) Uani 0.50 2 d SPU . 1
C4 C 0.721(3) 0.133(5) 0.440(3) 0.151(13) Uani 0.50 1 d PU . 1
C6 C 0.570(3) 0.176(4) 0.590(2) 0.204(10) Uani 0.50 1 d PU . 1
C7 C 0.583(3) 0.2500 0.716(3) 0.194(8) Uani 0.50 2 d SPDU . 1
Br3 Br 0.1773(6) 0.0634(6) 0.3225(4) 0.161(2) Uani 0.50 1 d PU A 1
C3' C 0.778(4) 0.2500 0.399(4) 0.148(9) Uani 0.50 2 d SPU . 2
C4' C 0.723(3) 0.122(4) 0.394(3) 0.143(10) Uani 0.50 1 d PU . 2
C6' C 0.464(3) 0.110(4) 0.622(2) 0.190(8) Uani 0.50 1 d PU . 2
C7' C 0.507(4) 0.2500 0.7457(13) 0.193(8) Uani 0.50 2 d SPDU . 2
Br3' Br 0.1904(6) 0.0050(6) 0.3514(3) 0.1377(16) Uani 0.50 1 d PU 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
C2 N1 1.52(3) . ?
C2 C3' 1.99(6) . ?
C8 C7 1.56(3) . ?
C8 C7' 1.68(3) . ?
C1 N1 1.498(14) . ?
N1 C3' 1.39(6) . ?
N1 C1 1.498(15) 7_565 ?
N1 C3 1.56(5) . ?
Cd1 Br3 2.471(6) . ?
Cd1 Br3 2.471(6) 7_565 ?
Cd1 Br2 2.5551(19) . ?
Cd1 Br1 2.5848(18) . ?
Cd1 Br3' 2.673(6) . ?
Cd1 Br3' 2.673(6) 7_565 ?
N2 C7' 1.450(2) . ?
N2 C7 1.450(2) . ?
N2 C6' 1.59(4) . ?
N2 C6' 1.59(4) 7_565 ?
N2 C6 1.64(4) . ?
N2 C6 1.64(4) 7_565 ?
N2 C5 1.62(4) . ?
C5 C7' 1.96(5) . ?
C5 C6' 1.99(4) . ?
C5 C6' 1.99(4) 7_565 ?
C3 C4 1.30(5) . ?
C3 C4 1.30(5) 7_565 ?
C6 C6 1.45(8) 7_565 ?
C7 C8 1.56(3) 7_565 ?
C3' C4' 1.46(5) . ?
C3' C4' 1.46(5) 7_565 ?
C6' C7' 2.54(4) . ?
C7' C8 1.68(3) 7_565 ?
C7' C6' 2.54(4) 7_565 ?

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
N1 C2 C3' 44(2) . . ?
C7 C8 C7' 42(2) . . ?
C3' N1 C2 86(3) . . ?
C3' N1 C1 121.5(9) . 7_565 ?
C2 N1 C1 105.8(11) . 7_565 ?
C3' N1 C1 121.5(9) . . ?
C2 N1 C1 105.8(11) . . ?
C1 N1 C1 109.8(14) 7_565 . ?
C3' N1 C3 25(3) . . ?
C2 N1 C3 111(2) . . ?
C1 N1 C3 112.0(12) 7_565 . ?
C1 N1 C3 112.0(12) . . ?
Br3 Cd1 Br3 95.5(3) . 7_565 ?
Br3 Cd1 Br2 110.82(19) . . ?
Br3 Cd1 Br2 110.82(19) 7_565 . ?
Br3 Cd1 Br1 111.35(16) . . ?
Br3 Cd1 Br1 111.35(16) 7_565 . ?
Br2 Cd1 Br1 115.33(7) . . ?
Br3 Cd1 Br3' 16.58(16) . . ?
Br3 Cd1 Br3' 111.75(18) 7_565 . ?
Br2 Cd1 Br3' 105.95(17) . . ?
Br1 Cd1 Br3' 101.13(14) . . ?
Br3 Cd1 Br3' 111.75(18) . 7_565 ?
Br3 Cd1 Br3' 16.58(16) 7_565 7_565 ?
Br2 Cd1 Br3' 105.95(17) . 7_565 ?
Br1 Cd1 Br3' 101.13(14) . 7_565 ?
Br3' Cd1 Br3' 127.8(2) . 7_565 ?
C7' N2 C7 47(3) . . ?
C7' N2 C6' 113.6(17) . . ?
C7 N2 C6' 120.2(15) . . ?
C7' N2 C6' 113.6(17) . 7_565 ?
C7 N2 C6' 120.2(15) . 7_565 ?
C6' N2 C6' 119(3) . 7_565 ?
C7' N2 C6 132(2) . . ?
C7 N2 C6 92(3) . . ?
C6' N2 C6 62(2) . . ?
C6' N2 C6 107(2) 7_565 . ?
C7' N2 C6 132(2) . 7_565 ?
C7 N2 C6 92(3) . 7_565 ?
C6' N2 C6 107(2) . 7_565 ?
C6' N2 C6 62(2) 7_565 7_565 ?
C6 N2 C6 52(3) . 7_565 ?
C7' N2 C5 79(3) . . ?
C7 N2 C5 126(3) . . ?
C6' N2 C5 76.5(19) . . ?
C6' N2 C5 76.5(19) 7_565 . ?
C6 N2 C5 135(2) . . ?
C6 N2 C5 135(2) 7_565 . ?
C7' C5 N2 46.6(12) . . ?
C7' C5 C6' 80.2(16) . . ?
N2 C5 C6' 51.0(15) . . ?
C7' C5 C6' 80.2(16) . 7_565 ?
N2 C5 C6' 51.0(15) . 7_565 ?
C6' C5 C6' 87(3) . 7_565 ?
C4 C3 C4 124(5) . 7_565 ?
C4 C3 N1 118(3) . . ?
C4 C3 N1 118(3) 7_565 . ?
C6 C6 N2 63.8(14) 7_565 . ?
N2 C7 C8 98.6(16) . 7_565 ?
N2 C7 C8 98.6(16) . . ?
C8 C7 C8 135(5) 7_565 . ?
N1 C3' C4' 121(3) . . ?
N1 C3' C4' 121(3) . 7_565 ?
C4' C3' C4' 117(5) . 7_565 ?
N1 C3' C2 50(2) . . ?
C4' C3' C2 112(3) . . ?
C4' C3' C2 112(3) 7_565 . ?
N2 C6' C7' 31.5(9) . . ?
N2 C6' C5 52.5(16) . . ?
C7' C6' C5 49.4(15) . . ?
N2 C7' C5 54.3(19) . . ?
N2 C7' C8 93.3(16) . 7_565 ?
C5 C7' C8 116.7(14) . 7_565 ?
N2 C7' C8 93.3(16) . . ?
C5 C7' C8 116.7(14) . . ?
C8 C7' C8 118(4) 7_565 . ?
N2 C7' C6' 34.9(10) . . ?
C5 C7' C6' 50.4(13) . . ?
C8 C7' C6' 127.4(18) 7_565 . ?
C8 C7' C6' 71.8(13) . . ?
N2 C7' C6' 34.9(10) . 7_565 ?
C5 C7' C6' 50.4(13) . 7_565 ?
C8 C7' C6' 71.8(13) 7_565 7_565 ?
C8 C7' C6' 127.4(18) . 7_565 ?
C6' C7' C6' 65.0(17) . 7_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.150
####################################################################### 
# 
# 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_(IPTMA)2MnBr4-193K
_database_code_depnum_ccdc_archive 'CCDC 1977071'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2020-01-12 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 N), Br4 Mn'
_chemical_formula_sum            'C12 Br4 Mn N2'
_chemical_formula_weight         546.72

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_space_group_name_Hall           '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.8508(11)
_cell_length_b                   13.7174(11)
_cell_length_c                   16.068(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.517(11)
_cell_angle_gamma                90.00
_cell_volume                     2170.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    192.97(10)
_cell_measurement_reflns_used    3968
_cell_measurement_theta_min      2.5390
_cell_measurement_theta_max      24.5130

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    7.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.05834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      192.97(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16588
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4248
_reflns_number_gt                2320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4248
_refine_ls_number_parameters     199
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1991
_refine_ls_R_factor_gt           0.1403
_refine_ls_wR_factor_ref         0.4428
_refine_ls_wR_factor_gt          0.4140
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.0796(10) 0.5109(6) 0.1499(7) 0.119(2) Uani 1 1 d U . .
N2 N 0.2083(6) 0.4829(4) 0.1903(4) 0.0815(13) Uani 1 1 d U . .
Br2 Br 0.23754(8) 0.16361(5) 1.05226(5) 0.0786(2) Uani 1 1 d U A .
Mn1 Mn 0.21676(9) 0.23993(6) 0.91154(6) 0.0605(3) Uani 1 1 d U . .
Br3 Br 0.23985(9) 0.41910(5) 0.92018(8) 0.1189(4) Uani 1 1 d U A .
Br1 Br -0.00964(10) 0.19759(7) 0.84924(7) 0.1266(3) Uani 1 1 d U A .
N1 N 0.2686(6) 0.8669(4) 0.9109(4) 0.0861(13) Uani 1 1 d U . .
C5 C 0.1340(9) 0.7124(5) 0.9187(7) 0.109(3) Uani 1 1 d U . .
C4 C 0.2563(8) 0.7561(6) 0.9256(7) 0.118(2) Uani 1 1 d U B .
C9 C 0.2175(10) 0.3785(5) 0.1717(6) 0.115(3) Uani 1 1 d U . .
C10 C 0.3332(9) 0.5370(7) 0.1686(6) 0.1072(18) Uani 1 1 d U . .
C1 C 0.1459(10) 0.9195(6) 0.9311(9) 0.140(2) Uani 1 1 d U B .
C2 C 0.2819(14) 0.8763(11) 0.8113(8) 0.156(3) Uani 1 1 d U B .
C8 C 0.1952(11) 0.4845(6) 0.2910(6) 0.120(3) Uani 1 1 d U . .
C11 C 0.3468(13) 0.6419(8) 0.2033(10) 0.175(5) Uani 1 1 d U . .
C12 C 0.4580(12) 0.4892(12) 0.1913(11) 0.187(5) Uani 1 1 d U . .
Br4A Br 0.4151(3) 0.17427(15) 0.83518(14) 0.1439(7) Uani 0.50 1 d PU A 1
C3A C 0.348(2) 0.9064(12) 0.9784(14) 0.132(3) Uani 0.50 1 d PU B 1
C6A C 0.3704(16) 0.7053(10) 0.9146(14) 0.105(5) Uani 0.50 1 d PU B 1
Br4B Br 0.3823(2) 0.16241(11) 0.81971(13) 0.1251(6) Uani 0.50 1 d PU A 2
C3B C 0.3782(18) 0.9250(9) 0.9451(12) 0.102(2) Uani 0.50 1 d PU B 2
C6B C 0.428(2) 0.7207(13) 0.9394(17) 0.130(6) Uani 0.50 1 d PU B 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
C7 N2 1.461(11) . ?
N2 C9 1.466(9) . ?
N2 C10 1.486(11) . ?
N2 C8 1.626(11) . ?
Br2 Mn1 2.4952(12) . ?
Mn1 Br4B 2.469(2) . ?
Mn1 Br3 2.4718(11) . ?
Mn1 Br1 2.4890(13) . ?
Mn1 Br4A 2.502(2) . ?
N1 C3A 1.43(2) . ?
N1 C3B 1.438(17) . ?
N1 C1 1.452(12) . ?
N1 C4 1.544(10) . ?
N1 C2 1.614(14) . ?
C5 C4 1.348(12) . ?
C4 C6A 1.337(18) . ?
C4 C6B 1.77(2) . ?
C10 C12 1.432(16) . ?
C10 C11 1.549(15) . ?

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
C7 N2 C9 102.9(6) . . ?
C7 N2 C10 118.6(6) . . ?
C9 N2 C10 112.6(7) . . ?
C7 N2 C8 110.3(7) . . ?
C9 N2 C8 102.9(6) . . ?
C10 N2 C8 108.4(6) . . ?
Br4B Mn1 Br3 113.61(6) . . ?
Br4B Mn1 Br1 104.96(6) . . ?
Br3 Mn1 Br1 109.56(4) . . ?
Br4B Mn1 Br2 108.74(6) . . ?
Br3 Mn1 Br2 111.17(5) . . ?
Br1 Mn1 Br2 108.53(5) . . ?
Br4B Mn1 Br4A 9.98(7) . . ?
Br3 Mn1 Br4A 108.28(7) . . ?
Br1 Mn1 Br4A 114.94(7) . . ?
Br2 Mn1 Br4A 104.30(6) . . ?
C3A N1 C3B 27.0(12) . . ?
C3A N1 C1 94.9(11) . . ?
C3B N1 C1 105.1(9) . . ?
C3A N1 C4 107.5(9) . . ?
C3B N1 C4 123.3(8) . . ?
C1 N1 C4 112.7(6) . . ?
C3A N1 C2 131.8(11) . . ?
C3B N1 C2 104.8(10) . . ?
C1 N1 C2 105.8(8) . . ?
C4 N1 C2 103.8(8) . . ?
C6A C4 C5 120.7(9) . . ?
C6A C4 N1 115.0(9) . . ?
C5 C4 N1 119.9(7) . . ?
C6A C4 C6B 21.5(11) . . ?
C5 C4 C6B 137.6(9) . . ?
N1 C4 C6B 102.1(8) . . ?
C12 C10 N2 115.0(9) . . ?
C12 C10 C11 105.5(10) . . ?
N2 C10 C11 116.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.078
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.265

# start Validation Reply Form
_vrf_PLAT084_IPTMA2MnBr4-193K    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The question was caused by the disordered sturcture.
;
_vrf_PLAT242_IPTMA2MnBr4-193K    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Mn1 Check 
RESPONSE: The question was caused by the disorder of the anions.
;
# end Validation Reply Form
