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

 
data_062523_RuX3_1Br2I_0m_a
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic         ?
_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             ?
_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



