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#$Date: 2026-04-05 14:14:02 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305398 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720384.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720384
loop_
_publ_author_name
'Saikia, Himangshu Pratim'
'Likson, Ankita'
'Anand, Khyati'
'Das, Bidyut'
'Tiwari, Abinash'
'Dey, Sandeep Kumar'
'Gil-Hernández, Beatriz'
'Mudoi, Prashurya Pritam'
_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            'C6 H32 Cl8 N4 O4 Ru'
_chemical_formula_weight         609.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.690(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.888(2)
_cell_length_b                   7.1684(13)
_cell_length_c                   16.592(4)
_cell_measurement_reflns_used    11262
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      27.5345
_cell_measurement_theta_min      2.523
_cell_volume                     1054.9(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9714
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_min         3.655
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0378
_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)+(0.0648P)²+4.8128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1276
_reflns_number_total             1318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02797g2.cif
_cod_data_source_block           sd_ppm_hs37_a_pl
_cod_depositor_comments
'Adding full bibliography for 7720384--7720386.cif.'
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7720384
_shelx_shelxl_version_number     2018/3
_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'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
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
N1 N 0.3925(6) 0.4408(10) 0.2550(4) 0.0437(18) Uani 0.5 1 d . . P A -1
H1A H 0.417245 0.322146 0.264309 0.065 Uiso 0.5 1 calc R U P A -1
H1B H 0.292595 0.452569 0.252424 0.065 Uiso 0.5 1 calc R U P A -1
H1C H 0.432742 0.511732 0.294761 0.065 Uiso 0.5 1 calc R U P A -1
Ru1 Ru 0.500000 0.500000 0.500000 0.02077(18) Uani 1 4 d S T P . .
Cl1 Cl 0.64034(9) 0.73484(13) 0.57145(5) 0.0384(2) Uani 1 1 d . . . . .
N2 N 0.8378(5) 0.500000 0.0953(3) 0.0371(9) Uani 1 2 d S T P A .
H2A H 0.879193 0.555515 0.139324 0.056 Uiso 0.5 1 calc R U P . .
H2B H 0.863239 0.561489 0.051634 0.056 Uiso 0.5 1 calc R U P . .
H2C H 0.870808 0.382995 0.093240 0.056 Uiso 0.5 1 calc R U P . .
C1 C 0.4496(6) 0.500000 0.1785(3) 0.0358(10) Uani 1 2 d S T P . .
H1D H 0.412964 0.624859 0.166093 0.043 Uiso 0.5 1 calc R U P A .
H1E H 0.409185 0.417739 0.136016 0.043 Uiso 0.5 1 calc R U P . .
Cl2 Cl 0.67709(13) 0.500000 0.39935(7) 0.0436(4) Uani 1 2 d S T P . .
C2 C 0.6180(6) 0.500000 0.1782(3) 0.0518(17) Uani 1 2 d S T P A .
H2D H 0.656658 0.609214 0.207205 0.062 Uiso 0.5 1 calc R U P . .
H2E H 0.656657 0.390786 0.207205 0.062 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.46792(14) 0.000000 0.23319(8) 0.0418(3) Uani 1 2 d S T P . .
C3 C 0.6747(6) 0.500000 0.0982(4) 0.062(2) Uani 1 2 d S T P . .
H3A H 0.635199 0.609061 0.069469 0.074 Uiso 0.5 1 calc R U P A .
H3B H 0.635199 0.390939 0.069469 0.074 Uiso 0.5 1 calc R U P . .
O1W O 0.4491(6) 0.0917(9) 0.0542(3) 0.1090(18) Uani 1 1 d . . . B -1
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Cl2 Ru1 Cl2 180.0 5_666 . ?
Cl2 Ru1 Cl1 89.97(3) 5_666 . ?
Cl2 Ru1 Cl1 90.03(3) . . ?
Cl2 Ru1 Cl1 90.03(3) 5_666 5_666 ?
Cl2 Ru1 Cl1 89.97(3) . 5_666 ?
Cl1 Ru1 Cl1 180.0 . 5_666 ?
Cl2 Ru1 Cl1 90.03(3) 5_666 2_656 ?
Cl2 Ru1 Cl1 89.97(3) . 2_656 ?
Cl1 Ru1 Cl1 89.36(5) . 2_656 ?
Cl1 Ru1 Cl1 90.64(5) 5_666 2_656 ?
Cl2 Ru1 Cl1 89.97(3) 5_666 6_565 ?
Cl2 Ru1 Cl1 90.03(3) . 6_565 ?
Cl1 Ru1 Cl1 90.64(5) . 6_565 ?
Cl1 Ru1 Cl1 89.36(5) 5_666 6_565 ?
Cl1 Ru1 Cl1 180.00(4) 2_656 6_565 ?
C3 N2 H2A 109.5 . . ?
C3 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C3 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 N2 H2A 109.5(9) . 6_565 ?
H2A N2 H2A 53.1 . 6_565 ?
H2B N2 H2A 140.9 . 6_565 ?
H2C N2 H2A 59.4 . 6_565 ?
C3 N2 H2B 109.5(10) . 6_565 ?
H2A N2 H2B 140.9 . 6_565 ?
H2B N2 H2B 59.4 . 6_565 ?
H2C N2 H2B 53.1 . 6_565 ?
H2A N2 H2B 109.5 6_565 6_565 ?
C3 N2 H2C 109.47(6) . 6_565 ?
H2A N2 H2C 59.4 . 6_565 ?
H2B N2 H2C 53.1 . 6_565 ?
H2C N2 H2C 140.9 . 6_565 ?
H2A N2 H2C 109.5 6_565 6_565 ?
H2B N2 H2C 109.5 6_565 6_565 ?
N1 C1 C2 114.0(5) . . ?
N1 C1 H1D 108.8 . . ?
C2 C1 H1D 108.8 . . ?
N1 C1 H1E 108.8 . . ?
C2 C1 H1E 108.8 . . ?
H1D C1 H1E 107.7 . . ?
N1 C1 H1D 77.6(3) . 6_565 ?
C2 C1 H1D 108.76(7) . 6_565 ?
H1D C1 H1D 134.7 . 6_565 ?
H1E C1 H1D 35.0 . 6_565 ?
N1 C1 H1E 132.4(3) . 6_565 ?
C2 C1 H1E 108.8(2) . 6_565 ?
H1D C1 H1E 35.0 . 6_565 ?
H1E C1 H1E 74.9 . 6_565 ?
H1D C1 H1E 107.7 6_565 6_565 ?
C3 C2 C1 114.2(5) . . ?
C3 C2 H2D 108.7 . . ?
C1 C2 H2D 108.7 . . ?
C3 C2 H2E 108.7 . . ?
C1 C2 H2E 108.7 . . ?
H2D C2 H2E 107.6 . . ?
C2 C3 N2 115.9(5) . . ?
C2 C3 H3A 108.3 . . ?
N2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
N2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
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
N1 C1 1.460(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
Ru1 Cl2 2.3674(12) 5_666 ?
Ru1 Cl2 2.3674(12) . ?
Ru1 Cl1 2.3675(9) . ?
Ru1 Cl1 2.3675(9) 5_666 ?
Ru1 Cl1 2.3675(9) 2_656 ?
Ru1 Cl1 2.3675(9) 6_565 ?
N2 C3 1.453(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2A 0.89(4) 6_565 ?
N2 H2B 0.89(4) 6_565 ?
N2 H2C 0.890(3) 6_565 ?
C1 C2 1.497(7) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 H1D 0.9700 6_565 ?
C1 H1E 0.9700 6_565 ?
C2 C3 1.450(8) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 161.5(3) . . . . ?
C1 C2 C3 N2 180.000(0) . . . . ?
