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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/7/72/03/7720386.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_7720386
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            '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       'φ and ω 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/[σ²(Fo²)+(0.0322P)²+1.4407P] where P=(Fo²+2Fc²)/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 > 2σ(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_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Ru1 Ru 0.50557(3) 0.250000 0.25459(2) 0.02054(10) Uani 1 2 d S T P . .
Cl1 Cl 0.50966(8) 0.01379(7) 0.25355(6) 0.03678(17) Uani 1 1 d . . . . .
N1 N 0.7717(3) 0.0280(3) 0.5245(3) 0.0500(7) Uani 1 1 d . . . . .
H1N1 H 0.783188 0.089648 0.585721 0.075 Uiso 1 1 calc R U . . .
H2N1 H 0.691158 -0.028231 0.545791 0.075 Uiso 1 1 calc R U . . .
H3N1 H 0.746096 0.067452 0.450016 0.075 Uiso 1 1 calc R U . . .
C1 C 0.9287(4) -0.0462(4) 0.5111(4) 0.0557(10) Uani 1 1 d . . . . .
H1A H 0.919140 -0.107878 0.439292 0.067 Uiso 1 1 calc R U . . .
H1B H 0.949439 -0.097898 0.588659 0.067 Uiso 1 1 calc R U . . .
Cl2 Cl 0.21522(10) 0.250000 0.22177(9) 0.0312(2) Uani 1 2 d S T P . .
N2 N 0.7680(3) -0.0113(3) -0.0039(3) 0.0491(7) Uani 1 1 d . . . . .
H1N2 H 0.755071 -0.019527 -0.088791 0.074 Uiso 1 1 calc R U . . .
H2N2 H 0.691623 0.044225 0.026450 0.074 Uiso 1 1 calc R U . . .
H3N2 H 0.756769 -0.090831 0.033211 0.074 Uiso 1 1 calc R U . . .
Cl3 Cl 0.54357(11) 0.250000 0.02883(8) 0.02899(19) Uani 1 2 d S T P . .
C2 C 0.9330(4) 0.0417(3) 0.0250(4) 0.0470(8) Uani 1 1 d . . . . .
H2D H 0.946297 0.049845 0.117690 0.056 Uiso 1 1 calc R U . . .
H2E H 0.942088 0.130368 -0.011784 0.056 Uiso 1 1 calc R U . . .
O1W O 0.7764(4) -0.250000 0.1651(4) 0.0683(11) Uani 1 2 d S T P . .
Cl4 Cl 0.79591(10) 0.250000 0.28876(9) 0.0381(2) Uani 1 2 d S T P . .
Cl5 Cl 0.46262(11) 0.250000 0.48116(8) 0.0333(2) Uani 1 2 d S T P . .
Cl6 Cl 1.13147(16) -0.250000 0.26626(13) 0.0936(7) Uani 1 2 d S T P . .
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
Cl2 Ru1 Cl3 89.76(3) . . ?
Cl2 Ru1 Cl4 179.66(3) . . ?
Cl3 Ru1 Cl4 90.57(3) . . ?
Cl2 Ru1 Cl1 90.755(17) . 4_565 ?
Cl3 Ru1 Cl1 89.631(16) . 4_565 ?
Cl4 Ru1 Cl1 89.247(17) . 4_565 ?
Cl2 Ru1 Cl1 90.755(17) . . ?
Cl3 Ru1 Cl1 89.631(16) . . ?
Cl4 Ru1 Cl1 89.247(17) . . ?
Cl1 Ru1 Cl1 178.32(3) 4_565 . ?
Cl2 Ru1 Cl5 89.31(3) . . ?
Cl3 Ru1 Cl5 179.07(3) . . ?
Cl4 Ru1 Cl5 90.35(3) . . ?
Cl1 Ru1 Cl5 90.381(16) 4_565 . ?
Cl1 Ru1 Cl5 90.382(16) . . ?
C1 N1 H1N1 109.5 . . ?
C1 N1 H2N1 109.5 . . ?
H1N1 N1 H2N1 109.5 . . ?
C1 N1 H3N1 109.5 . . ?
H1N1 N1 H3N1 109.5 . . ?
H2N1 N1 H3N1 109.5 . . ?
N1 C1 C1 111.3(4) . 3_756 ?
N1 C1 H1A 109.4 . . ?
C1 C1 H1A 109.4 3_756 . ?
N1 C1 H1B 109.4 . . ?
C1 C1 H1B 109.4 3_756 . ?
H1A C1 H1B 108.0 . . ?
C2 N2 H1N2 109.5 . . ?
C2 N2 H2N2 109.5 . . ?
H1N2 N2 H2N2 109.5 . . ?
C2 N2 H3N2 109.5 . . ?
H1N2 N2 H3N2 109.5 . . ?
H2N2 N2 H3N2 109.5 . . ?
N2 C2 C2 113.2(3) . 3_755 ?
N2 C2 H2D 108.9 . . ?
C2 C2 H2D 108.9 3_755 . ?
N2 C2 H2E 108.9 . . ?
C2 C2 H2E 108.9 3_755 . ?
H2D C2 H2E 107.7 . . ?
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
Ru1 Cl2 2.3644(10) . ?
Ru1 Cl3 2.3652(11) . ?
Ru1 Cl4 2.3662(10) . ?
Ru1 Cl1 2.3673(10) 4_565 ?
Ru1 Cl1 2.3673(10) . ?
Ru1 Cl5 2.3795(11) . ?
N1 C1 1.478(4) . ?
N1 H1N1 0.8900 . ?
N1 H2N1 0.8900 . ?
N1 H3N1 0.8900 . ?
C1 C1 1.497(7) 3_756 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C2 1.462(4) . ?
N2 H1N2 0.8900 . ?
N2 H2N2 0.8900 . ?
N2 H3N2 0.8900 . ?
C2 C2 1.465(6) 3_755 ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
