Photo-induced linkage NO isomers in the dinitrosyl complex [Ru(NO)2(PCy3)2Cl](BF4) identified by photocrystallography and IR-spectroscopy
Casaretto, N.; Fournier, B.; Pillet, S.; Bendeif, E. E.; Schaniel, D.; Gallien, A. K. E.; Klüfers, P.; Woike, T.; CrystEngComm 18 (2016) 7260–; doi:10.1039/C6CE00735J

data_7224985
_publ_section_title
;
 Photo-induced linkage NO isomers in the dinitrosyl complex
 [Ru(NO)2(PCy3)2Cl](BF4) identified by photocrystallography and
 IR-spectroscopy
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7260
_journal_paper_doi               10.1039/C6CE00735J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C36 H66 Cl N1 O1 P2 Ru, B F4'
_chemical_formula_sum            'C36 H66 B Cl F4 N O 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
;
2016-03-31 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.616(4)
_cell_angle_beta                 84.703(4)
_cell_angle_gamma                68.575(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1327(5)
_cell_length_b                   13.1142(6)
_cell_length_c                   16.2637(7)
_cell_measurement_reflns_used    26161
_cell_measurement_temperature    10(5)
_cell_measurement_theta_max      32.905
_cell_measurement_theta_min      2.846
_cell_volume                     1983.63(17)
_computing_cell_refinement       'CRYSALIS Oxford Diffraction (2004)'
_computing_data_collection       'CRYSALIS Oxford Diffraction (2004)'
_computing_data_reduction        'CRYSALIS Oxford Diffraction (2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      10(5)
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0584
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26161
_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         32.905
_diffrn_reflns_theta_min         2.846
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction were performed using CRYSALIS Oxford Diffraction (2004)
;
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.3505
_exptl_crystal_size_mid          0.2728
_exptl_crystal_size_min          0.2147
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         13190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0290P)^2^+0.8613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11162
_reflns_number_total             13190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00735j1.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7224985.cif.'
_cod_original_formula_sum        'C36 H66 B Cl F4 N1 O1 P2 Ru'
_cod_database_code               7224985
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35674