Non-covalent Sulfoxide…(Nitrosyl Group) Interactions Involving Coordinated Nitrosyl in a Ru(II) Nitrosyl Complex with α-Diimine Ligand: Structural and Computational Studies
Kia, Reza; CrystEngComm  (2020) –; doi:10.1039/D0CE01063D

data_7241350
_publ_section_title
;
 Non-covalent Sulfoxide&#x2026;(Nitrosyl Group) Interactions Involving
 Coordinated Nitrosyl in a Ru(II) Nitrosyl Complex with \a-Diimine Ligand:
 Structural and Computational Studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01063D
_journal_year                    2020
_chemical_formula_moiety
;
C36 H40 Cl3 N3 O Ru, C2 H6 O S [+ solvent]
;
_chemical_formula_sum            'C38 H46 Cl3 N3 O2 Ru S'
_chemical_formula_weight         816.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.385(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2664(1)
_cell_length_b                   25.5555(2)
_cell_length_c                   14.0136(1)
_cell_measurement_reflns_used    18709
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.0030
_cell_measurement_theta_min      3.6110
_cell_volume                     4373.51(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43'
_computing_data_collection       'CrysAlisPro 1.171.38.43'
_computing_data_reduction        'CrysAlisPro 1.171.38.43'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    OLEX2
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34889
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.105
_diffrn_reflns_theta_min         3.609
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.68975
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0003P)^2^+32.7881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8253
_reflns_number_total             8702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01063d2.cif
_cod_data_source_block           complex
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241350
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              88473
_shelx_fab_checksum              90111