# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_062223_RuX3_1Br1I_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299103'
loop_
_audit_author_name
_audit_author_address
'Xianghan Xu'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        RuBr1.5I1.5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br I Ru0.62'
_chemical_formula_weight         269.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   6.6379(6)
_cell_length_b                   6.6379(6)
_cell_length_c                   18.947(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     722.99(16)
_cell_formula_units_Z            9
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4560
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      50.7

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.572
_exptl_crystal_F_000             1038
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    24.884
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4354
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.226
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_full        25.242
_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             294
_reflns_number_gt                245
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0324P)²+14.1484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         294
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_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
I001 I 0.33458(9) 0.31968(10) 0.58770(3) 0.0283(3) Uani 0.5 1 d . . P . .
Ru1 Ru 0.333333 0.666667 0.666667 0.009(6) Uiso 0.081(7) 6 d S . . . .
Br01 Br 0.33458(9) 0.31968(10) 0.58770(3) 0.0283(3) Uani 0.5 1 d . . P . .
Ru02 Ru 0.666667 0.333333 0.66686(6) 0.0217(5) Uani 0.896(6) 3 d S T . . .


_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
I001 Ru02 2.6301(8) . ?
I001 Ru02 2.6363(8) 13_556 ?
I001 Ru1 2.7501(6) . ?

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
Ru02 I001 Ru02 93.39(2) . 13_556 ?
Ru02 I001 Ru1 90.82(2) . . ?
Ru02 I001 Ru1 90.69(2) 13_556 . ?
I001 Ru1 I001 180.0 3_565 15_556 ?
I001 Ru1 I001 93.211(18) 3_565 2_665 ?
I001 Ru1 I001 86.790(18) 15_556 2_665 ?
I001 Ru1 I001 93.210(18) 3_565 . ?
I001 Ru1 I001 86.791(17) 15_556 . ?
I001 Ru1 I001 93.210(18) 2_665 . ?
I001 Ru1 I001 86.789(18) 3_565 14_456 ?
I001 Ru1 I001 93.210(18) 15_556 14_456 ?
I001 Ru1 I001 180.0 2_665 14_456 ?
I001 Ru1 I001 86.791(18) . 14_456 ?
I001 Ru1 I001 86.789(18) 3_565 13_566 ?
I001 Ru1 I001 93.210(18) 15_556 13_566 ?
I001 Ru1 I001 86.790(18) 2_665 13_566 ?
I001 Ru1 I001 180.0 . 13_566 ?
I001 Ru1 I001 93.209(18) 14_456 13_566 ?
I001 Ru02 I001 90.70(3) 2_655 3_665 ?
I001 Ru02 I001 90.70(3) 2_655 . ?
I001 Ru02 I001 90.70(3) 3_665 . ?
I001 Ru02 I001 86.61(2) 2_655 14_556 ?
I001 Ru02 I001 91.70(3) 3_665 14_556 ?
I001 Ru02 I001 176.42(2) . 14_556 ?
I001 Ru02 I001 91.70(3) 2_655 13_556 ?
I001 Ru02 I001 176.41(2) 3_665 13_556 ?
I001 Ru02 I001 86.61(2) . 13_556 ?
I001 Ru02 I001 91.10(3) 14_556 13_556 ?
I001 Ru02 I001 176.42(2) 2_655 15_556 ?
I001 Ru02 I001 86.61(2) 3_665 15_556 ?
I001 Ru02 I001 91.70(3) . 15_556 ?
I001 Ru02 I001 91.10(3) 14_556 15_556 ?
I001 Ru02 I001 91.10(3) 13_556 15_556 ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.212



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_072223_5I1Br_ultrasonic_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299108'
loop_
_audit_author_name
_audit_author_address
'Xianghan Xu'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        RuBr0.5I2.5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br0.50 I2.50 Ru0.93'
_chemical_formula_weight         450.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   6.7749(8)
_cell_length_b                   6.7749(8)
_cell_length_c                   18.990(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     754.8(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4514
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      49.43

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.949
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    22.012
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4480
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         24.722
_diffrn_reflns_theta_full        24.722
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             290
_reflns_number_gt                256
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0194P)²+31.9785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         290
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.001
_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
I001 I 0.33449(9) 0.32221(10) 0.58703(3) 0.0245(3) Uani 0.8333 1 d . . P . .
Br01 Br 0.33449(9) 0.32221(10) 0.58703(3) 0.0245(3) Uani 0.1667 1 d . . P . .
Ru02 Ru 0.666667 0.333333 0.66677(7) 0.0177(6) Uani 0.805(6) 3 d S T . . .
Ru03 Ru 0.333333 0.666667 0.666667 0.028(3) Uani 0.238(9) 6 d S T . . .


_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
I001 Ru02 2.6821(10) . ?
I001 Ru02 2.6898(10) 13_556 ?
I001 Ru03 2.7842(6) . ?

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
Ru02 I001 Ru02 93.46(2) . 13_556 ?
Ru02 I001 Ru03 91.36(3) . . ?
Ru02 I001 Ru03 91.20(2) 13_556 . ?
I001 Ru02 I001 91.25(4) 2_655 3_665 ?
I001 Ru02 I001 91.25(4) 2_655 . ?
I001 Ru02 I001 91.25(4) 3_665 . ?
I001 Ru02 I001 86.54(2) 2_655 14_556 ?
I001 Ru02 I001 90.73(3) 3_665 14_556 ?
I001 Ru02 I001 177.06(2) . 14_556 ?
I001 Ru02 I001 90.73(3) 2_655 13_556 ?
I001 Ru02 I001 177.06(2) 3_665 13_556 ?
I001 Ru02 I001 86.54(2) . 13_556 ?
I001 Ru02 I001 91.55(4) 14_556 13_556 ?
I001 Ru02 I001 177.06(2) 2_655 15_556 ?
I001 Ru02 I001 86.54(2) 3_665 15_556 ?
I001 Ru02 I001 90.73(3) . 15_556 ?
I001 Ru02 I001 91.55(4) 14_556 15_556 ?
I001 Ru02 I001 91.55(4) 13_556 15_556 ?
I001 Ru03 I001 180.0 3_565 15_556 ?
I001 Ru03 I001 93.292(18) 3_565 2_665 ?
I001 Ru03 I001 86.708(18) 15_556 2_665 ?
I001 Ru03 I001 93.292(18) 3_565 . ?
I001 Ru03 I001 86.709(18) 15_556 . ?
I001 Ru03 I001 93.292(18) 2_665 . ?
I001 Ru03 I001 86.708(18) 3_565 14_456 ?
I001 Ru03 I001 93.291(18) 15_556 14_456 ?
I001 Ru03 I001 180.0 2_665 14_456 ?
I001 Ru03 I001 86.709(18) . 14_456 ?
I001 Ru03 I001 86.708(18) 3_565 13_566 ?
I001 Ru03 I001 93.291(18) 15_556 13_566 ?
I001 Ru03 I001 86.708(18) 2_665 13_566 ?
I001 Ru03 I001 180.00(2) . 13_566 ?
I001 Ru03 I001 93.291(18) 14_456 13_566 ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.204



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_062823_RuX3_1Br3I_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299105'
loop_
_audit_author_name
_audit_author_address
'Xianghan Xu'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        RuBr0.75I2.25
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br0.50 I1.50 Ru0.67'
_chemical_formula_weight         297.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   6.7413(11)
_cell_length_b                   6.7413(11)
_cell_length_c                   18.993(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     747.5(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    287(2)
_cell_measurement_reflns_used    3463
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      49.05

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.952
_exptl_crystal_F_000             1137
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    22.902
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      287(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4415
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         24.695
_diffrn_reflns_theta_full        24.695
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             287
_reflns_number_gt                257
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0794P)²+23.5364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         287
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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
I001 I 0.66524(11) 0.68219(16) 0.41270(4) 0.0246(8) Uani 0.75 1 d . . P . .
Ru1 Ru 0.666667 0.333333 0.333333 0.07(3) Uani 0.063(17) 6 d S T . . .
Br01 Br 0.66524(11) 0.68219(16) 0.41270(4) 0.0246(8) Uani 0.25 1 d . . P . .
Ru02 Ru 0.333333 0.666667 0.33304(8) 0.0242(9) Uani 0.9771 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Ru02 2.6594(12) . ?
I001 Ru02 2.6654(11) 16_665 ?
I001 Ru1 2.7975(11) . ?

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
Ru02 I001 Ru02 93.93(3) . 16_665 ?
Ru02 I001 Ru1 90.96(3) . . ?
Ru02 I001 Ru1 90.84(3) 16_665 . ?
I001 Ru1 I001 93.69(2) . 3_665 ?
I001 Ru1 I001 93.69(2) . 2_655 ?
I001 Ru1 I001 93.69(2) 3_665 2_655 ?
I001 Ru1 I001 180.0 . 16_655 ?
I001 Ru1 I001 86.31(2) 3_665 16_655 ?
I001 Ru1 I001 86.31(2) 2_655 16_655 ?
I001 Ru1 I001 86.31(2) . 17 ?
I001 Ru1 I001 86.31(2) 3_665 17 ?
I001 Ru1 I001 180.0 2_655 17 ?
I001 Ru1 I001 93.69(2) 16_655 17 ?
I001 Ru1 I001 86.31(2) . 18_545 ?
I001 Ru1 I001 180.0 3_665 18_545 ?
I001 Ru1 I001 86.31(2) 2_655 18_545 ?
I001 Ru1 I001 93.69(2) 16_655 18_545 ?
I001 Ru1 I001 93.69(2) 17 18_545 ?
I001 Ru02 I001 90.83(5) 2_665 3_565 ?
I001 Ru02 I001 90.83(5) 2_665 . ?
I001 Ru02 I001 90.83(5) 3_565 . ?
I001 Ru02 I001 86.07(3) 2_665 17_455 ?
I001 Ru02 I001 91.89(4) 3_565 17_455 ?
I001 Ru02 I001 175.90(4) . 17_455 ?
I001 Ru02 I001 91.89(4) 2_665 16_665 ?
I001 Ru02 I001 175.90(4) 3_565 16_665 ?
I001 Ru02 I001 86.07(3) . 16_665 ?
I001 Ru02 I001 91.35(5) 17_455 16_665 ?
I001 Ru02 I001 175.90(4) 2_665 18_545 ?
I001 Ru02 I001 86.07(3) 3_565 18_545 ?
I001 Ru02 I001 91.89(4) . 18_545 ?
I001 Ru02 I001 91.35(5) 17_455 18_545 ?
I001 Ru02 I001 91.35(5) 16_665 18_545 ?

_refine_diff_density_max         2.026
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.459



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_062523_RuX3_1Br2I_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299104'
loop_
_audit_author_name
_audit_author_address
'Xianghan Xu'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        RuBrI2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br I2 Ru0.92'
_chemical_formula_weight         426.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   6.7210(9)
_cell_length_b                   6.7210(9)
_cell_length_c                   19.026(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     744.3(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3263
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      49.42

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.714
_exptl_crystal_F_000             1089
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    23.229
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2733
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.212
_diffrn_reflns_theta_max         24.692
_diffrn_reflns_theta_full        24.692
_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             289
_reflns_number_gt                241
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0365P)²+112.8336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         289
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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
I001 I 0.6652(2) 0.6822(2) 0.41264(6) 0.0255(5) Uani 0.6667 1 d . . P . .
Ru1 Ru 0.666667 0.333333 0.333333 0.00(3) Uiso 0.033(14) 6 d S . . . .
Br01 Br 0.6652(2) 0.6822(2) 0.41264(6) 0.0255(5) Uani 0.3333 1 d . . P . .
Ru02 Ru 0.333333 0.666667 0.33311(14) 0.0201(10) Uani 0.906(12) 3 d S T . . .


_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
I001 Ru02 2.6537(19) . ?
I001 Ru02 2.6615(19) 16_665 ?
I001 Ru1 2.7926(12) . ?

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
Ru02 I001 Ru02 93.78(4) . 16_665 ?
Ru02 I001 Ru1 90.84(5) . . ?
Ru02 I001 Ru1 90.68(5) 16_665 . ?
I001 Ru1 I001 180.0 3_665 18_545 ?
I001 Ru1 I001 93.56(3) 3_665 2_655 ?
I001 Ru1 I001 86.44(3) 18_545 2_655 ?
I001 Ru1 I001 86.44(3) 3_665 17 ?
I001 Ru1 I001 93.56(3) 18_545 17 ?
I001 Ru1 I001 180.0 2_655 17 ?
I001 Ru1 I001 93.56(3) 3_665 . ?
I001 Ru1 I001 86.44(3) 18_545 . ?
I001 Ru1 I001 93.56(3) 2_655 . ?
I001 Ru1 I001 86.44(3) 17 . ?
I001 Ru1 I001 86.44(3) 3_665 16_655 ?
I001 Ru1 I001 93.56(3) 18_545 16_655 ?
I001 Ru1 I001 86.44(3) 2_655 16_655 ?
I001 Ru1 I001 93.56(3) 17 16_655 ?
I001 Ru1 I001 180.0 . 16_655 ?
I001 Ru02 I001 90.70(8) 2_665 3_565 ?
I001 Ru02 I001 90.70(8) 2_665 . ?
I001 Ru02 I001 90.70(8) 3_565 . ?
I001 Ru02 I001 86.22(4) 2_665 17_455 ?
I001 Ru02 I001 92.04(5) 3_565 17_455 ?
I001 Ru02 I001 175.90(5) . 17_455 ?
I001 Ru02 I001 92.04(5) 2_665 16_665 ?
I001 Ru02 I001 175.89(5) 3_565 16_665 ?
I001 Ru02 I001 86.22(4) . 16_665 ?
I001 Ru02 I001 91.18(8) 17_455 16_665 ?
I001 Ru02 I001 175.90(5) 2_665 18_545 ?
I001 Ru02 I001 86.21(4) 3_565 18_545 ?
I001 Ru02 I001 92.04(5) . 18_545 ?
I001 Ru02 I001 91.18(8) 17_455 18_545 ?
I001 Ru02 I001 91.18(8) 16_665 18_545 ?

_refine_diff_density_max         2.456
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.365



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_062623_RUX3_2Br1I_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299106'
loop_
_audit_author_name
_audit_author_address
'Xianghan Xu'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        RuBr2I
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br2 I Ru0.96'
_chemical_formula_weight         383.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   6.5237(3)
_cell_length_b                   6.5237(3)
_cell_length_c                   18.7106(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     689.61(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    5189
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      49.4

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.540
_exptl_crystal_F_000             991
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    27.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3356
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         24.501
_diffrn_reflns_theta_full        24.501
_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             270
_reflns_number_gt                219
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         270
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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
Ru01 Ru 0.666667 0.333333 0.66698(6) 0.0196(5) Uani 0.951(6) 3 d S T . . .
I002 I 0.68110(12) 0.66541(10) 0.58778(4) 0.0267(3) Uani 0.3333 1 d . . P . .
Ru1 Ru 0.333333 0.666667 0.666667 0.001 Uiso 0.012(3) 6 d S U . . .
Br02 Br 0.68110(12) 0.66541(10) 0.58778(4) 0.0267(3) Uani 0.6667 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 I002 2.5872(9) 2_655 ?
Ru01 I002 2.5872(9) 3_665 ?
Ru01 I002 2.5872(9) . ?
Ru01 I002 2.5910(9) 13_666 ?
Ru01 I002 2.5910(9) 15_546 ?
Ru01 I002 2.5910(9) 14_456 ?
I002 Ru1 2.7101(7) . ?

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
I002 Ru01 I002 90.46(4) 2_655 3_665 ?
I002 Ru01 I002 90.46(4) 2_655 . ?
I002 Ru01 I002 90.46(4) 3_665 . ?
I002 Ru01 I002 176.22(3) 2_655 13_666 ?
I002 Ru01 I002 92.02(3) 3_665 13_666 ?
I002 Ru01 I002 86.67(2) . 13_666 ?
I002 Ru01 I002 92.02(3) 2_655 15_546 ?
I002 Ru01 I002 86.67(2) 3_665 15_546 ?
I002 Ru01 I002 176.21(3) . 15_546 ?
I002 Ru01 I002 90.97(3) 13_666 15_546 ?
I002 Ru01 I002 86.67(2) 2_655 14_456 ?
I002 Ru01 I002 176.21(3) 3_665 14_456 ?
I002 Ru01 I002 92.02(3) . 14_456 ?
I002 Ru01 I002 90.97(3) 13_666 14_456 ?
I002 Ru01 I002 90.97(3) 15_546 14_456 ?
Ru01 I002 Ru01 93.33(2) . 13_666 ?
Ru01 I002 Ru1 90.61(2) . . ?
Ru01 I002 Ru1 90.52(2) 13_666 . ?
I002 Ru1 I002 86.84(2) 2_665 15_556 ?
I002 Ru1 I002 86.84(2) 2_665 13_566 ?
I002 Ru1 I002 93.16(2) 15_556 13_566 ?
I002 Ru1 I002 93.16(2) 2_665 3_565 ?
I002 Ru1 I002 180.0 15_556 3_565 ?
I002 Ru1 I002 86.84(2) 13_566 3_565 ?
I002 Ru1 I002 180.0 2_665 14_456 ?
I002 Ru1 I002 93.16(2) 15_556 14_456 ?
I002 Ru1 I002 93.16(2) 13_566 14_456 ?
I002 Ru1 I002 86.84(2) 3_565 14_456 ?
I002 Ru1 I002 93.16(2) 2_665 . ?
I002 Ru1 I002 86.84(2) 15_556 . ?
I002 Ru1 I002 180.0 13_566 . ?
I002 Ru1 I002 93.16(2) 3_565 . ?
I002 Ru1 I002 86.84(2) 14_456 . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.223



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_100623_3Br1I_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299107'
loop_
_audit_author_name
_audit_author_address
'Xianghan Xu'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        RuBr2.25I0.75
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br2.25 I0.75 Ru0.96'
_chemical_formula_weight         371.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   6.458(3)
_cell_length_b                   6.458(3)
_cell_length_c                   18.541(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     669.7(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2329
_cell_measurement_theta_min      4.83
_cell_measurement_theta_max      49.42

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.534
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    28.481
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2092
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.296
_diffrn_reflns_theta_max         24.744
_diffrn_reflns_theta_full        24.744
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             268
_reflns_number_gt                158
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+171.6516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         268
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.1041
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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
Ru01 Ru 0.333333 0.666667 0.3335(4) 0.0344(17) Uani 0.960(17) 3 d S T . . .
Br02 Br 0.6654(5) 0.6817(6) 0.41209(16) 0.0419(10) Uani 0.75 1 d . . P . .
I002 I 0.6654(5) 0.6817(6) 0.41209(16) 0.0419(10) Uani 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 Br02 2.554(5) . ?
Ru01 Br02 2.554(5) 2_665 ?
Ru01 Br02 2.554(5) 3_565 ?
Ru01 Br02 2.568(5) 17_455 ?
Ru01 Br02 2.568(5) 16_665 ?
Ru01 Br02 2.568(5) 18_545 ?

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 Ru01 Br02 90.7(2) . 2_665 ?
Br02 Ru01 Br02 90.7(2) . 3_565 ?
Br02 Ru01 Br02 90.7(2) 2_665 3_565 ?
Br02 Ru01 Br02 176.09(13) . 17_455 ?
Br02 Ru01 Br02 86.57(10) 2_665 17_455 ?
Br02 Ru01 Br02 92.14(14) 3_565 17_455 ?
Br02 Ru01 Br02 86.57(10) . 16_665 ?
Br02 Ru01 Br02 92.14(14) 2_665 16_665 ?
Br02 Ru01 Br02 176.08(13) 3_565 16_665 ?
Br02 Ru01 Br02 90.7(2) 17_455 16_665 ?
Br02 Ru01 Br02 92.14(14) . 18_545 ?
Br02 Ru01 Br02 176.09(13) 2_665 18_545 ?
Br02 Ru01 Br02 86.57(10) 3_565 18_545 ?
Br02 Ru01 Br02 90.7(2) 17_455 18_545 ?
Br02 Ru01 Br02 90.7(2) 16_665 18_545 ?
Ru01 Br02 Ru01 93.43(10) . 16_665 ?

_refine_diff_density_max         1.534
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.409



_exptl_crystal_preparation       'Magnetic properties'
