#------------------------------------------------------------------------------
#$Date: 2022-08-03 01:54:39 +0300 (Wed, 03 Aug 2022) $
#$Revision: 277047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710878
loop_
_publ_author_name
'Kim, Minyoung'
'Park, Seongchul'
'Song, Dayoon'
'Moon, Dohyun'
'You, Youngmin'
'Lim, Manho'
'Lee, Hong-In'
_publ_section_title
;
 Visible-light NO photolysis of ruthenium nitrosyl complexes with
 N₂O₂ ligands bearing π-extended rings and their
 photorelease dynamics.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11404
_journal_page_last               11415
_journal_paper_doi               10.1039/d2dt01019d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C30 H21 Cl N3 O2 Ru'
_chemical_formula_sum            'C30 H21 Cl N3 O2 Ru'
_chemical_formula_weight         592.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.409(4)
_cell_length_b                   32.303(7)
_cell_length_c                   7.3530(15)
_cell_measurement_reflns_used    69148
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      33.75
_cell_measurement_theta_min      0.40
_cell_volume                     5085.2(18)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-2013/1 (sheldrick, 2013)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            30793
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       needle
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.550
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0362
_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/[σ²(Fo²)+(0.0566P)²+7.8292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4479
_reflns_number_total             5090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01019d2.cif
_cod_data_source_block           shelx
_cod_database_code               7710878
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.60536(2) 0.41288(2) 0.59898(3) 0.02102(10) Uani 1 1 d . . . . .
N1 N 0.53156(11) 0.38406(7) 0.6987(3) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.55923(11) 0.46373(7) 0.6682(3) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.64751(12) 0.40924(7) 0.8500(4) 0.0248(5) Uani 1 1 d . . . . .
O1 O 0.64923(9) 0.35896(6) 0.5406(3) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.67823(9) 0.44563(6) 0.5018(3) 0.0234(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55991(4) 0.41241(2) 0.30991(10) 0.02767(18) Uani 1 1 d . . . . .
C1 C 0.62424(15) 0.32263(10) 0.5566(4) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.66483(16) 0.28841(10) 0.5134(5) 0.0327(7) Uani 1 1 d . . . . .
H2 H 0.7064 0.2938 0.4750 0.039 Uiso 1 1 calc R U . . .
C3 C 0.64498(16) 0.24855(11) 0.5263(5) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.6734 0.2268 0.4998 0.042 Uiso 1 1 calc R U . . .
C4 C 0.58307(17) 0.23852(10) 0.5783(4) 0.0318(7) Uani 1 1 d . . . . .
C5 C 0.56342(19) 0.19688(11) 0.5917(5) 0.0367(8) Uani 1 1 d . . . . .
H5 H 0.5927 0.1753 0.5699 0.044 Uiso 1 1 calc R U . . .
C6 C 0.50373(19) 0.18698(11) 0.6349(5) 0.0377(8) Uani 1 1 d . . . . .
H6 H 0.4916 0.1588 0.6463 0.045 Uiso 1 1 calc R U . . .
C7 C 0.45999(19) 0.21884(11) 0.6627(5) 0.0401(8) Uani 1 1 d . . . . .
H7 H 0.4176 0.2121 0.6863 0.048 Uiso 1 1 calc R U . . .
C8 C 0.47799(17) 0.25965(10) 0.6560(5) 0.0354(8) Uani 1 1 d . . . . .
H8 H 0.4478 0.2806 0.6779 0.042 Uiso 1 1 calc R U . . .
C9 C 0.54051(16) 0.27116(10) 0.6173(4) 0.0286(7) Uani 1 1 d . . . . .
C10 C 0.56240(15) 0.31385(9) 0.6158(4) 0.0251(6) Uani 1 1 d . . . . .
C11 C 0.52109(14) 0.34452(9) 0.6869(4) 0.0248(6) Uani 1 1 d . . . . .
H11 H 0.4818 0.3350 0.7302 0.030 Uiso 1 1 calc R U . . .
C12 C 0.48794(14) 0.41201(9) 0.7796(4) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.43385(15) 0.40006(10) 0.8711(4) 0.0262(6) Uani 1 1 d . . . . .
H13 H 0.4248 0.3715 0.8876 0.031 Uiso 1 1 calc R U . . .
C14 C 0.39355(14) 0.42968(11) 0.9378(4) 0.0278(7) Uani 1 1 d . . . . .
H14 H 0.3567 0.4213 0.9998 0.033 Uiso 1 1 calc R U . . .
C15 C 0.40608(14) 0.47138(10) 0.9158(4) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.3776 0.4915 0.9608 0.031 Uiso 1 1 calc R U . . .
C16 C 0.46024(14) 0.48389(9) 0.8278(4) 0.0235(6) Uani 1 1 d . . . . .
H16 H 0.4691 0.5125 0.8138 0.028 Uiso 1 1 calc R U . . .
C17 C 0.50180(13) 0.45431(9) 0.7598(4) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.57723(14) 0.50158(9) 0.6367(4) 0.0218(6) Uani 1 1 d . . . . .
H18 H 0.5500 0.5230 0.6761 0.026 Uiso 1 1 calc R U . . .
C19 C 0.63367(13) 0.51417(9) 0.5489(4) 0.0206(6) Uani 1 1 d . . . . .
C20 C 0.64443(14) 0.55831(9) 0.5226(4) 0.0234(6) Uani 1 1 d . . . . .
C21 C 0.60384(15) 0.58961(9) 0.5867(4) 0.0259(7) Uani 1 1 d . . . . .
H21 H 0.5672 0.5819 0.6512 0.031 Uiso 1 1 calc R U . . .
C22 C 0.61601(16) 0.63092(10) 0.5582(5) 0.0323(7) Uani 1 1 d . . . . .
H22 H 0.5877 0.6511 0.6034 0.039 Uiso 1 1 calc R U . . .
C23 C 0.66943(17) 0.64387(10) 0.4638(5) 0.0357(8) Uani 1 1 d . . . . .
H23 H 0.6775 0.6725 0.4451 0.043 Uiso 1 1 calc R U . . .
C24 C 0.70994(16) 0.61435(11) 0.3986(4) 0.0330(7) Uani 1 1 d . . . . .
H24 H 0.7460 0.6228 0.3333 0.040 Uiso 1 1 calc R U . . .
C25 C 0.69897(14) 0.57173(10) 0.4269(4) 0.0253(6) Uani 1 1 d . . . . .
C26 C 0.74178(14) 0.54190(10) 0.3622(4) 0.0258(6) Uani 1 1 d . . . . .
H26 H 0.7775 0.5509 0.2964 0.031 Uiso 1 1 calc R U . . .
C27 C 0.73358(14) 0.50121(10) 0.3910(4) 0.0255(6) Uani 1 1 d . . . . .
H27 H 0.7642 0.4823 0.3482 0.031 Uiso 1 1 calc R U . . .
C28 C 0.67967(13) 0.48546(9) 0.4848(4) 0.0214(6) Uani 1 1 d . . . . .
C29 C 0.70600(15) 0.38966(11) 1.1456(4) 0.0309(7) Uani 1 1 d . . . . .
H29A H 0.7489 0.3818 1.1144 0.046 Uiso 1 1 calc R U . . .
H29B H 0.6849 0.3663 1.2042 0.046 Uiso 1 1 calc R U . . .
H29C H 0.7068 0.4133 1.2291 0.046 Uiso 1 1 calc R U . . .
C30 C 0.67260(14) 0.40097(10) 0.9816(4) 0.0262(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1450 0.1560 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2890 0.8130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 84.07(10) . . ?
N1 Ru1 O2 176.46(9) . . ?
N2 Ru1 O2 92.39(9) . . ?
N1 Ru1 O1 92.54(9) . . ?
N2 Ru1 O1 176.28(9) . . ?
O2 Ru1 O1 90.99(8) . . ?
N1 Ru1 N3 89.47(10) . . ?
N2 Ru1 N3 92.02(10) . . ?
O2 Ru1 N3 90.49(9) . . ?
O1 Ru1 N3 86.42(9) . . ?
N1 Ru1 Cl1 90.10(7) . . ?
N2 Ru1 Cl1 91.81(7) . . ?
O2 Ru1 Cl1 90.18(6) . . ?
O1 Ru1 Cl1 89.71(6) . . ?
N3 Ru1 Cl1 176.08(7) . . ?
C11 N1 C12 122.4(3) . . ?
C11 N1 Ru1 125.2(2) . . ?
C12 N1 Ru1 112.31(18) . . ?
C18 N2 C17 122.4(2) . . ?
C18 N2 Ru1 125.8(2) . . ?
C17 N2 Ru1 111.82(18) . . ?
C30 N3 Ru1 169.3(2) . . ?
C1 O1 Ru1 124.7(2) . . ?
C28 O2 Ru1 125.10(18) . . ?
O1 C1 C10 126.4(3) . . ?
O1 C1 C2 115.2(3) . . ?
C10 C1 C2 118.4(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 C9 120.1(3) . . ?
C3 C4 C9 118.9(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.8(3) . . ?
C8 C9 C10 123.6(3) . . ?
C4 C9 C10 119.6(3) . . ?
C1 C10 C11 123.4(3) . . ?
C1 C10 C9 119.4(3) . . ?
C11 C10 C9 117.1(3) . . ?
N1 C11 C10 126.9(3) . . ?
N1 C11 H11 116.6 . . ?
C10 C11 H11 116.6 . . ?
C13 C12 C17 119.6(3) . . ?
C13 C12 N1 124.7(3) . . ?
C17 C12 N1 115.7(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 119.5(3) . . ?
C16 C17 N2 124.6(3) . . ?
C12 C17 N2 115.8(2) . . ?
N2 C18 C19 126.7(3) . . ?
N2 C18 H18 116.6 . . ?
C19 C18 H18 116.6 . . ?
C18 C19 C28 123.1(3) . . ?
C18 C19 C20 118.2(3) . . ?
C28 C19 C20 118.8(3) . . ?
C21 C20 C25 116.7(3) . . ?
C21 C20 C19 123.9(3) . . ?
C25 C20 C19 119.4(3) . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 C20 120.2(3) . . ?
C26 C25 C20 119.3(3) . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
O2 C28 C19 126.6(3) . . ?
O2 C28 C27 114.7(3) . . ?
C19 C28 C27 118.7(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C29 178.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.975(2) . ?
Ru1 N2 1.983(2) . ?
Ru1 O2 2.016(2) . ?
Ru1 O1 2.025(2) . ?
Ru1 N3 2.058(3) . ?
Ru1 Cl1 2.3377(9) . ?
N1 C11 1.300(4) . ?
N1 C12 1.428(4) . ?
N2 C18 1.303(4) . ?
N2 C17 1.434(4) . ?
N3 C30 1.138(4) . ?
O1 C1 1.295(4) . ?
O2 C28 1.293(4) . ?
C1 C10 1.422(5) . ?
C1 C2 1.441(4) . ?
C2 C3 1.359(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(5) . ?
C4 C9 1.423(5) . ?
C5 C6 1.355(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.456(4) . ?
C10 C11 1.427(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.429(4) . ?
C18 H18 0.9500 . ?
C19 C28 1.433(4) . ?
C19 C20 1.457(4) . ?
C20 C21 1.414(4) . ?
C20 C25 1.431(4) . ?
C21 C22 1.376(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(4) . ?
C26 C27 1.343(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.438(4) . ?
C27 H27 0.9500 . ?
C29 C30 1.449(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
