Ruthenium nitrosyl complexes with the molecular framework [RuII(dmdptz)(bpy)(NO)]n+ (dmdptz: N,N-dimethyl-4,6-di(pyridin-2-yl)-1,3,5-triazin-2-amine and bpy: 2,2′-bipyridine). Electronic structure, reactivity aspects, photorelease, and scavenging of NO
Giri, Bishnubasu; Kumbhakar, Sadananda; Selvan K, Kalai; Muley, Arabinda; Maji, Somnath; New Journal of Chemistry 44 (2020) 18732–18744; doi:10.1039/D0NJ03923C

data_7060038
_publ_section_title
;
 Ruthenium nitrosyl complexes with the molecular framework
 [RuII(dmdptz)(bpy)(NO)]n+ (dmdptz:
 N,N-dimethyl-4,6-di(pyridin-2-yl)-1,3,5-triazin-2-amine and bpy:
 2,2&#x2032;-bipyridine). Electronic structure, reactivity aspects,
 photorelease, and scavenging of NO
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18732
_journal_page_last               18744
_journal_paper_doi               10.1039/D0NJ03923C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C25 H22 N9 O Ru, 3(Cl O4)'
_chemical_formula_sum            'C25 H22 Cl3 N9 O13 Ru'
_chemical_formula_weight         863.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-05 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.130(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.621(3)
_cell_length_b                   10.9659(14)
_cell_length_c                   14.998(2)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1040
_cell_measurement_theta_min      2.5840
_cell_volume                     3637.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -53.00  33.00   1.00   37.27    --   19.64 -38.00 -60.00   86
  2  \w     -9.00  25.00   1.00   37.27    --   19.64 -99.00-180.00   34
  3  \w    -50.00  60.00   1.00   37.27    --   19.64 -19.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0183976000
_diffrn_orient_matrix_UB_12      0.0340440000
_diffrn_orient_matrix_UB_13      -0.0239424000
_diffrn_orient_matrix_UB_21      -0.0170475000
_diffrn_orient_matrix_UB_22      -0.0223524000
_diffrn_orient_matrix_UB_23      -0.0419218000
_diffrn_orient_matrix_UB_31      -0.0200560000
_diffrn_orient_matrix_UB_32      0.0502479000
_diffrn_orient_matrix_UB_33      -0.0027237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.2035
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_min         2.319
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.579
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.2722
_refine_ls_R_factor_gt           0.1722
_refine_ls_shift/su_max          1.115
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4224
_refine_ls_wR_factor_ref         0.4846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3031
_reflns_number_total             8379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03923c2.cif
_cod_data_source_block           '[4](ClO4)3'
_cod_depositor_comments
'Adding full bibliography for 7060037--7060039.cif.'
_cod_original_cell_volume        3637.4(10)
_cod_database_code               7060038
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C25H22Cl3N9O13Ru
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.899
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C23(H23), C13(H13), C12(H12), C1(H1), C22(H22), C2(H2),
 C11(H11), C10(H10), C20(H20), C14(H14), C17(H17), C16(H16), C21(H21), C15(H15)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              40809
_shelx_fab_checksum              55620
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.033
_oxdiff_exptl_absorpt_empirical_full_min 0.744