Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex.
Mikhailov, Artem A.; Gansmüller, Axel; Konieczny, Krzysztof A.; Pillet, Sébastien; Kostin, Gennadiy; Klüfers, Peter; Woike, Theo; Schaniel, Dominik; Physical chemistry chemical physics : PCCP 26 (2024) 15255–15267; doi:10.1039/d4cp01374c

data_7248595
_publ_section_title
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 Local force constants and charges of the nitrosyl ligand in photoinduced
 NO linkage isomers in a prototypical ruthenium nitrosyl complex.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15255
_journal_page_last               15267
_journal_paper_doi               10.1039/d4cp01374c
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Cl5 K2 N O Ru'
_chemical_formula_sum            'Cl5 K2 N O Ru'
_chemical_formula_weight         386.530
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_audit_creation_date             2022-01-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1260(8)
_cell_length_b                   10.3284(6)
_cell_length_c                   6.8375(4)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100
_cell_measurement_theta_max      45.11
_cell_measurement_theta_min      3.36
_cell_volume                     926.96(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9973
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            303016
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9973
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         45.43
_diffrn_reflns_theta_min         3.10
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.962
_exptl_absorpt_correction_T_max  0.6379
_exptl_absorpt_correction_T_min  0.3960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.6208.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_description       block
_exptl_crystal_F_000             727.846
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.6282
_refine_diff_density_min         -0.7523
_refine_diff_density_rms         0.1278
_refine_ls_d_res_high            0.4989
_refine_ls_d_res_low             6.5630
_refine_ls_extinction_coef       0.00223(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0250
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0250
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0038P)^2^+0.6760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0289
_refine_ls_wR_factor_ref         0.0292
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3855
_reflns_number_total             4040
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cp01374c2.cif
_cod_data_source_block           K2RuNOCl5
_cod_depositor_comments          'Adding full bibliography for 7248595.cif.'
_cod_database_code               7248595
_atom_site_solution_primary      dual
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'