Multiple light-induced NO linkage isomers in the dinitrosyl complex [RuCl(NO)~2~(PPh~3~)~2~]BF~4~ unravelled by photocrystallographic and IR analysis
Casaretto, Nicolas; Pillet, Sebastien; Bendeif, El Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo; IUCrJ 2 (2015) 35–44; doi:10.1107/S2052252514023598

data_1542771
_publ_section_title
;
 Multiple light-induced NO linkage isomers in the dinitrosyl complex
 [RuCl(NO)~2~(PPh~3~)~2~]BF~4~ unravelled by photocrystallographic and IR
 analysis
;
_journal_coeditor_code           YC5003
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              35
_journal_page_last               44
_journal_paper_doi               10.1107/S2052252514023598
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C36 H30 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_sum            'C36 H30 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         807.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.580(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0673(6)
_cell_length_b                   9.8391(2)
_cell_length_c                   20.5654(6)
_cell_measurement_reflns_used    72353
_cell_measurement_temperature    10(5)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.87
_cell_volume                     3419.8(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      10(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72353
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.89040
_exptl_absorpt_correction_T_min  0.75926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction were performed using CRYSALIS Oxford Diffraction (2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         13009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+3.0602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                11370
_reflns_number_total             13009
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            yc5003.cif
_cod_data_source_block           gs
_cod_original_cell_volume        3419.75(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542771