The influence of hydroxide to fluoride substitution in the trans-position to NO on the photochemistry of ruthenium nitrosyl complexes in the solid state and in solution
Mikhailov, Artem A.; Brovko, Anastasiya O.; Kuratieva, Nataliya V.; Eltsov, Ilia V.; Schaniel, Dominik; Kostin, Gennadiy A.; New Journal of Chemistry 47 (2023) 15506–15513; doi:10.1039/D3NJ02696E

data_7062609
_publ_section_title
;
 The influence of hydroxide to fluoride substitution in the trans-position
 to NO on the photochemistry of ruthenium nitrosyl complexes in the solid
 state and in solution
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15506
_journal_page_last               15513
_journal_paper_doi               10.1039/D3NJ02696E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C10 H10 Cl2 F N3 O Ru'
_chemical_formula_sum            'C10 H10 Cl2 F N3 O Ru'
_chemical_formula_weight         379.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-07-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.381(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.343(3)
_cell_length_b                   14.561(6)
_cell_length_c                   12.347(5)
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.80
_cell_volume                     1312.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4028
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.086
_diffrn_reflns_theta_min         2.798
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.471
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0452
_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/[\s^2^(Fo^2^)+(0.0556P)^2^+3.5725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                967
_reflns_number_total             1312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02696e2.cif
_cod_data_source_block           kru401
_cod_depositor_comments          'Adding full bibliography for 7062609.cif.'
_cod_database_code               7062609
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ru1-N1
 1.75 with sigma of 0.01
 O1-N1
 1.15 with sigma of 0.01
3. Others
 Fixed Sof: F1(0.5) O1(0.5) N1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C1(H1), C2(H2), C3(H3), C6(H6)
;
_shelx_res_checksum              2476
_olex2_submission_special_instructions 'No special instructions were received'