Deciphering cation-driven structure-property correlations in 0D hybrid ruthenium halide perovskites.
Saikia, Himangshu Pratim; Likson, Ankita; Anand, Khyati; Das, Bidyut; Tiwari, Abinash; Dey, Sandeep Kumar; Gil-Hernández, Beatriz; Mudoi, Prashurya Pritam; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4780–4791; doi:10.1039/d5dt02797g

data_7720385
_publ_section_title
;
 Deciphering cation-driven structure-property correlations in 0D hybrid
 ruthenium halide perovskites.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4780
_journal_page_last               4791
_journal_paper_doi               10.1039/d5dt02797g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C8 H32 Cl8 N4 O2 Ru'
_chemical_formula_weight         601.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.591(5)
_cell_angle_beta                 109.533(5)
_cell_angle_gamma                94.300(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4977(13)
_cell_length_b                   9.2251(16)
_cell_length_c                   9.8296(17)
_cell_measurement_reflns_used    8633
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.521
_cell_measurement_theta_min      2.615
_cell_volume                     580.39(18)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10518
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         3.647
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.2448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2503
_reflns_number_total             2644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02797g2.cif
_cod_data_source_block           SD_PPM_HS38_a
_cod_depositor_comments
'Adding full bibliography for 7720384--7720386.cif.'
_cod_database_code               7720385
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              38341