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_7060037
_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 Cl N8 Ru, Cl O4, 2[C2H3N]'
_chemical_formula_sum            'C29 H28 Cl2 N10 O4 Ru'
_chemical_formula_weight         752.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-14
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-10-05 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                112.751(4)
_cell_angle_beta                 101.584(4)
_cell_angle_gamma                98.038(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9999(4)
_cell_length_b                   14.0341(6)
_cell_length_c                   14.6499(7)
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    290
_cell_measurement_theta_max      29.0264
_cell_measurement_theta_min      2.8848
_cell_volume                     1622.47(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -89.00  -31.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -      -17.7702  -38.0000  120.0000 58

  2 omega  -87.00  -59.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -      -17.7702  -57.0000    0.0000 28

  3 omega    4.00   81.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   77.0000  -60.0000 77

  4 omega   28.00   56.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   38.0000   60.0000 28

  5 omega  -10.00   90.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   77.0000 -150.0000 100

  6 omega  -43.00   47.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452  -77.0000   90.0000 90

  7 omega  -20.00   62.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452  -99.0000   30.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.891
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0358P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4626
_reflns_number_total             6021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03923c2.cif
_cod_data_source_block           '[1](clo4)'
_cod_depositor_comments
'Adding full bibliography for 7060037--7060039.cif.'
_cod_original_cell_volume        1622.47(14)
_cod_database_code               7060037
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.966
_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. Restrained distances
 Cl03-O011 \\sim Cl-O0
 with sigma of 0.02
 O012-O1 \\sim O3-O1A
 with sigma of 0.04
 Cl03-O012 \\sim Cl-O3
 with sigma of 0.02
 O011-O2 \\sim O0-O2A
 with sigma of 0.04
 Cl03-O1 \\sim Cl-O1A
 with sigma of 0.02
 Cl03-O2 \\sim Cl-O2A
 with sigma of 0.02
 O011-O1 \\sim O0-O1A
 with sigma of 0.04
 O012-O2 \\sim O3-O2A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O011-O012 \\sim O0-O3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl) = Uanis(Cl03)
4. Rigid body (RIGU) restrains
 O2, Cl03, O011, O012, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1A, Cl, O0, O3, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1A)=Sof(Cl)=Sof(O0)=Sof(O3)=Sof(O2A)=1-FVAR(1)
 Sof(Cl03)=Sof(O011)=Sof(O012)=Sof(O1)=Sof(O2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C10(H10), C20(H20), C1(H1), C4(H4), C11(H11), C22(H22), C14(H14),
 C17(H17), C3(H3), C2(H2), C21(H21), C16(H16), C13(H13), C15(H15), C12(H12)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 85 electrons were 
found in a volume of 391\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H3N] per Formula Unit 
which account for 88 electrons 
per unit cell.
;
_shelx_res_checksum              19761
_shelx_fab_checksum              147
_olex2_submission_special_instructions 'No special instructions were received'