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_7720386
_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            'C4 H22 Cl7 N4 O Ru'
_chemical_formula_weight         491.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_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                90
_cell_angle_beta                 90.593(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0705(19)
_cell_length_b                   10.021(3)
_cell_length_c                   10.374(3)
_cell_measurement_reflns_used    15729
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.513
_cell_measurement_theta_min      2.515
_cell_volume                     838.9(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_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  0.0160
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15509
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.4407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1835
_reflns_number_total             2031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02797g2.cif
_cod_data_source_block           sd_ppm_hs36_a_pl
_cod_depositor_comments
'Adding full bibliography for 7720384--7720386.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7720386
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              46150