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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_pabr_2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2219567'
loop_
_audit_author_name
_audit_author_address
'Chengshu Zhang'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br8 Pb2), 2(C3 H10 N)'
_chemical_formula_sum            'C6 H20 Br4 N2 Pb'
_chemical_formula_weight         647.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.3009(3)
_cell_length_b                   8.2128(4)
_cell_length_c                   25.1028(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1711.35(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.171
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0240
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1483 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.2529.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      296.09
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1438
_reflns_number_total             1965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+12.1757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C0AA(H0AA,H0AB)
2.b Idealised Me refined as rotating group:
 N004(H00A,H00B,H00C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 1.000000 0.500000 0.500000 0.0433(2) Uani 1 2 d S T P . .
Br02 Br 0.69241(12) 0.69187(12) 0.49754(5) 0.0625(4) Uani 1 1 d . . . . .
Br03 Br 0.96840(16) 0.51773(13) 0.61905(5) 0.0683(3) Uani 1 1 d . . . . .
N004 N 0.4274(12) 0.5706(13) 0.4013(4) 0.079(3) Uani 1 1 d . . . . .
H00A H 0.327171 0.544372 0.392068 0.095 Uiso 1 1 calc GR . . . .
H00B H 0.444353 0.675627 0.394612 0.095 Uiso 1 1 calc GR . . . .
H00C H 0.441514 0.551452 0.435851 0.095 Uiso 1 1 calc GR . . . .
C2 C 0.541(2) 0.4722(18) 0.3704(8) 0.105(5) Uani 1 1 d . . . . .
H2A H 0.530783 0.358665 0.380457 0.126 Uiso 1 1 calc R . . . .
H2B H 0.650573 0.506526 0.378386 0.126 Uiso 1 1 calc R . . . .
C1 C 0.619(4) 0.400(4) 0.2835(11) 0.252(15) Uani 1 1 d . . . . .
H1A H 0.562828 0.344714 0.255330 0.378 Uiso 1 1 calc GR . . . .
H1B H 0.670102 0.321114 0.306144 0.378 Uiso 1 1 calc GR . . . .
H1C H 0.698847 0.470797 0.268574 0.378 Uiso 1 1 calc GR . . . .
C0AA C 0.511(3) 0.490(3) 0.3130(10) 0.158(12) Uani 1 1 d . . . . .
H0AA H 0.402015 0.454304 0.304987 0.190 Uiso 1 1 calc R . . . .
H0AB H 0.519576 0.603906 0.303104 0.190 Uiso 1 1 calc R . . . .


_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
Pb01 Br02 2.9932(9) 8_755 ?
Pb01 Br02 3.0010(9) 5_766 ?
Pb01 Br02 3.0010(9) . ?
Pb01 Br02 2.9932(9) 4_566 ?
Pb01 Br03 3.0035(13) 5_766 ?
Pb01 Br03 3.0035(13) . ?
N004 C2 1.465(18) . ?
C2 C0AA 1.47(3) . ?
C1 C0AA 1.38(3) . ?

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
Br02 Pb01 Br02 180.0 8_755 4_566 ?
Br02 Pb01 Br02 89.399(8) 4_566 5_766 ?
Br02 Pb01 Br02 90.601(8) 8_755 5_766 ?
Br02 Pb01 Br02 90.601(8) 4_566 . ?
Br02 Pb01 Br02 89.399(8) 8_755 . ?
Br02 Pb01 Br02 180.00(4) 5_766 . ?
Br02 Pb01 Br03 85.45(3) 5_766 5_766 ?
Br02 Pb01 Br03 94.55(3) . 5_766 ?
Br02 Pb01 Br03 94.55(3) 5_766 . ?
Br02 Pb01 Br03 89.15(3) 4_566 . ?
Br02 Pb01 Br03 89.15(3) 8_755 5_766 ?
Br02 Pb01 Br03 90.85(3) 4_566 5_766 ?
Br02 Pb01 Br03 85.45(3) . . ?
Br02 Pb01 Br03 90.85(3) 8_755 . ?
Br03 Pb01 Br03 180.00(4) 5_766 . ?
Pb01 Br02 Pb01 153.83(4) 4_466 . ?
N004 C2 C0AA 110.6(15) . . ?
C1 C0AA C2 111(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
