Exploring the photoswitching pathways and efficiency of NO isomerization in ethylenediamine ruthenium nitrosyl complexes.
Mikhailov, Artem A.; Tiognou, Appolinaire Tchoutchoua; Brovko, Anastasiya O.; Kostin, Gennadiy A.; Schaniel, Dominik; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8918–8931; doi:10.1039/d5dt00549c

data_7718675
_publ_section_title
;
 Exploring the photoswitching pathways and efficiency of NO isomerization
 in ethylenediamine ruthenium nitrosyl complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8918
_journal_page_last               8931
_journal_paper_doi               10.1039/d5dt00549c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '0.5(C8 H34 Ag N11 O7 Ru2), 2(N O3), 0.5(H2 O)'
_chemical_formula_sum            'C4 H18 Ag0.5 N7.5 O10 Ru'
_chemical_formula_weight         486.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-11-14 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                88.821(2)
_cell_angle_beta                 72.312(2)
_cell_angle_gamma                71.523(2)
_cell_formula_units_Z            4
_cell_length_a                   8.8973(2)
_cell_length_b                   12.8520(3)
_cell_length_c                   14.2720(3)
_cell_measurement_reflns_used    30140
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.7580
_cell_measurement_theta_min      2.0840
_cell_volume                     1469.49(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -42.00  14.00   1.00    5.00    --  -19.66 -77.00 150.00   56
  2  \w   -108.00 -58.00   1.00    5.00    --  -19.66 178.00-120.00   50
  3  \w    -42.00  14.00   1.00    5.00    --  -19.66 -77.00  30.00   56
  4  \w    -61.00  67.00   1.00    5.00    --   20.91 -19.00 -30.00  128
  5  \w    -42.00  55.00   1.00    5.00    --   20.91 -77.00 150.00   97
  6  \w    -42.00  55.00   1.00    5.00    --   20.91 -77.00 -90.00   97
  7  \w    -42.00  14.00   1.00    5.00    --  -19.66 -77.00-120.00   56
  8  \w    -42.00  14.00   1.00    5.00    --  -19.66 -77.00  90.00   56
  9  \w    -96.00   7.00   1.00    5.00    --  -19.66 -37.00 -30.00  103
 10  \w    -42.00  14.00   1.00    5.00    --  -19.66 -77.00 -30.00   56
 11  \w    -15.00  63.00   1.00    5.00    --   20.91 -99.00  90.00   78
 12  \w    -49.00  54.00   1.00    5.00    --  -19.66  57.00 -60.00  103
 13  \w     -5.00  97.00   1.00    5.00    --   20.91  37.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0722952000
_diffrn_orient_matrix_UB_12      -0.0417499000
_diffrn_orient_matrix_UB_13      0.0033954000
_diffrn_orient_matrix_UB_21      0.0095381000
_diffrn_orient_matrix_UB_22      -0.0259822000
_diffrn_orient_matrix_UB_23      -0.0457902000
_diffrn_orient_matrix_UB_31      0.0501766000
_diffrn_orient_matrix_UB_32      0.0314936000
_diffrn_orient_matrix_UB_33      -0.0251421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.935
_diffrn_reflns_theta_min         1.677
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9491
_reflns_number_total             10218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00549c2.cif
_cod_data_source_block           gs_auto_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718667--7718675.cif.'
_cod_original_formula_sum        'C4 H18 Ag0.50 N7.50 O10 Ru'
_cod_database_code               7718675
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ru1 Ag1 N8 O8 C4 H16'
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.717
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5E,H5F)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N9(H9A,H9B), N10(H10A,H10B), N5(H5A,H5B), N7(H7A,H7B), N4(H4A,
 H4B), N8(H8A,H8B), N6(H6A,H6B), C4(H4C,H4D), C1(H1A,H1B), C2(H2A,H2B), C7(H7C,
 H7D), C8(H8C,H8D), C6(H6C,H6D), C3(H3C,H3D), C5(H5C,H5D)
;
_shelx_res_checksum              5765
_shelx_hkl_checksum              9451
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.613