Evidence for a photoinduced isonitrosyl isomer in ruthenium dinitrosyl compounds
Schaniel, Dominik; Casaretto, Nicolas; Bendeif, El-Eulmi; Woike, Theo; Gallien, Anna K. E.; Klüfers, Peter; Kutniewska, Sylwia E.; Kamiński, Radosław; Bouchez, Guillaume; Boukheddaden, Kamel; Pillet, Sébastien; CrystEngComm 21 (2019) 5804–; doi:10.1039/C9CE01119F

data_7233723
_publ_section_title
;
 Evidence for a photoinduced isonitrosyl isomer in ruthenium dinitrosyl
 compounds
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5804
_journal_paper_doi               10.1039/C9CE01119F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C36 H66 Cl N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C36 H66 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         844.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-26 deposited with the CCDC.    2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.810(3)
_cell_angle_beta                 84.854(4)
_cell_angle_gamma                68.526(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1159(5)
_cell_length_b                   13.1480(5)
_cell_length_c                   16.2911(6)
_cell_measurement_reflns_used    28583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.991
_cell_measurement_theta_min      3.283
_cell_volume                     1989.34(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.991
_diffrn_reflns_theta_min         3.283
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         13318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.6050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11727
_reflns_number_total             13318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01119f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7233723.cif.'
_cod_original_cell_volume        1989.35(16)
_cod_database_code               7233723
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87899