#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:46:19 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703513.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_7703513
loop_
_publ_author_name
'Labra-Vázquez, Pablo'
'Bocé, Mathilde'
'Tassé, Marine'
'Mallet-Ladeira, Sonia'
'Lacroix, Pascal G.'
'Farfán, Norberto'
'Malfant, Isabelle'
_publ_section_title
;
 Chemical and photochemical behavior of ruthenium nitrosyl complexes with
 terpyridine ligands in aqueous media.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3138
_journal_page_last               3154
_journal_paper_doi               10.1039/c9dt04832d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H13 Cl2 N4 O Ru S, F6 P, C2 H3 N'
_chemical_formula_sum            'C21 H16 Cl2 F6 N5 O P Ru S'
_chemical_formula_weight         703.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.548(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.243(5)
_cell_length_b                   7.354(2)
_cell_length_c                   21.148(8)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      2.52
_cell_volume                     2521.3(14)
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa Nonius'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            129329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_min         2.933
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         11066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0262P)²+2.4211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0
_reflns_number_gt                9189
_reflns_number_total             11066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04832d2.cif
_cod_data_source_block           Cis-3b
_cod_depositor_comments
'Adding full bibliography for 7703513--7703518.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
C1 C 0.55741(9) 0.3399(2) -0.05468(7) 0.0180(3) Uani 1 1 d . . . . .
H1 H 0.511882 0.300196 -0.032146 0.022 Uiso 1 1 calc R U . . .
C2 C 0.54313(10) 0.4463(2) -0.10842(8) 0.0203(3) Uani 1 1 d . . . . .
H2 H 0.488569 0.480575 -0.122249 0.024 Uiso 1 1 calc R U . . .
C3 C 0.60987(10) 0.5021(2) -0.14174(7) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.601211 0.574362 -0.17879 0.024 Uiso 1 1 calc R U . . .
C4 C 0.68944(10) 0.4514(2) -0.12052(7) 0.0175(3) Uani 1 1 d . . . . .
H4 H 0.735512 0.487437 -0.143092 0.021 Uiso 1 1 calc R U . . .
C5 C 0.70041(8) 0.34737(19) -0.06588(6) 0.0135(2) Uani 1 1 d . . . . .
C6 C 0.78233(8) 0.29546(19) -0.03681(6) 0.0128(2) Uani 1 1 d . . . . .
C7 C 0.85839(9) 0.33684(19) -0.05915(7) 0.0140(2) Uani 1 1 d . . . . .
H7 H 0.861692 0.402851 -0.097525 0.017 Uiso 1 1 calc R U . . .
C8 C 0.93080(9) 0.28059(19) -0.02470(7) 0.0136(2) Uani 1 1 d . . . . .
C9 C 0.92444(9) 0.1907(2) 0.03345(7) 0.0143(2) Uani 1 1 d . . . . .
H9 H 0.972612 0.155072 0.058135 0.017 Uiso 1 1 calc R U . . .
C10 C 0.84655(9) 0.15460(19) 0.05429(6) 0.0136(2) Uani 1 1 d . . . . .
C11 C 0.82716(9) 0.06765(19) 0.11466(7) 0.0145(2) Uani 1 1 d . . . . .
C12 C 0.88579(10) 0.0238(2) 0.16254(7) 0.0181(3) Uani 1 1 d . . . . .
H12 H 0.94256 0.04747 0.157727 0.022 Uiso 1 1 calc R U . . .
C13 C 0.86034(11) -0.0557(2) 0.21796(7) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.89971 -0.085794 0.251416 0.027 Uiso 1 1 calc R U . . .
C14 C 0.77723(11) -0.0905(2) 0.22399(7) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.759319 -0.14676 0.261187 0.027 Uiso 1 1 calc R U . . .
C15 C 0.72033(10) -0.0421(2) 0.17481(7) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.663354 -0.065105 0.178907 0.023 Uiso 1 1 calc R U . . .
C16 C 1.01160(9) 0.31642(19) -0.04909(7) 0.0142(2) Uani 1 1 d . . . . .
C17 C 1.08924(9) 0.2859(2) -0.01939(7) 0.0164(2) Uani 1 1 d . . . . .
H17 H 1.098314 0.230597 0.021033 0.02 Uiso 1 1 calc R U . . .
C18 C 1.15339(9) 0.3478(2) -0.05695(8) 0.0181(3) Uani 1 1 d . . . . .
H18 H 1.210327 0.338762 -0.044077 0.022 Uiso 1 1 calc R U . . .
C19 C 1.12467(9) 0.4216(2) -0.11355(8) 0.0184(3) Uani 1 1 d . . . . .
H19 H 1.159102 0.469352 -0.144249 0.022 Uiso 1 1 calc R U . . .
C20 C 0.49093(12) 0.9135(3) 0.23303(8) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.40769(12) 0.9782(3) 0.21481(10) 0.0323(4) Uani 1 1 d . . . . .
H21A H 0.393247 1.077175 0.243108 0.048 Uiso 1 1 calc R U . . .
H21B H 0.368347 0.878085 0.218055 0.048 Uiso 1 1 calc R U . . .
H21C H 0.405707 1.022682 0.171062 0.048 Uiso 1 1 calc R U . . .
N2 N 0.63403(7) 0.29160(17) -0.03379(6) 0.0145(2) Uani 1 1 d . . . . .
N3 N 0.77896(7) 0.20309(17) 0.01793(5) 0.0129(2) Uani 1 1 d . . . . .
N4 N 0.74456(8) 0.03632(17) 0.12189(6) 0.0149(2) Uani 1 1 d . . . . .
N1 N 0.65874(8) -0.07141(18) 0.00727(6) 0.0157(2) Uani 1 1 d . . . . .
N5 N 0.55630(11) 0.8659(3) 0.24806(8) 0.0352(4) Uani 1 1 d . . . . .
O1 O 0.64747(8) -0.20980(17) -0.01575(6) 0.0259(2) Uani 1 1 d . . . . .
F1 F 0.76112(11) 0.8403(2) 0.79167(10) 0.0798(7) Uani 1 1 d . . . . .
F2 F 0.89537(12) 0.9128(2) 0.78304(6) 0.0573(5) Uani 1 1 d . . . . .
F3 F 0.90833(7) 0.97570(15) 0.88654(6) 0.0309(2) Uani 1 1 d . . . . .
F4 F 0.77519(9) 0.9072(2) 0.89698(9) 0.0577(4) Uani 1 1 d . . . . .
F5 F 0.80872(11) 1.11659(18) 0.82523(7) 0.0528(4) Uani 1 1 d . . . . .
F6 F 0.85914(8) 0.70205(15) 0.85354(6) 0.0310(2) Uani 1 1 d . . . . .
P1 P 0.83352(3) 0.90997(6) 0.83876(2) 0.02153(8) Uani 1 1 d . . . . .
Ru1 Ru 0.66848(2) 0.13916(2) 0.04675(2) 0.01305(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53558(2) 0.08903(6) 0.08653(2) 0.02034(7) Uani 1 1 d . . . . .
Cl2 Cl 0.67333(2) 0.41620(5) 0.10226(2) 0.01752(6) Uani 1 1 d . . . . .
S1 S 1.01927(2) 0.41745(6) -0.12226(2) 0.01851(7) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N2 C1 C2 121.55(14) . . ?
N2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.04(14) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.64(14) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.99(14) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N2 C5 C4 120.81(13) . . ?
N2 C5 C6 115.54(12) . . ?
C4 C5 C6 123.60(13) . . ?
N3 C6 C7 119.29(13) . . ?
N3 C6 C5 113.81(12) . . ?
C7 C6 C5 126.86(13) . . ?
C6 C7 C8 119.61(13) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.14(13) . . ?
C9 C8 C16 120.60(13) . . ?
C7 C8 C16 120.25(13) . . ?
C10 C9 C8 118.98(13) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N3 C10 C9 119.55(13) . . ?
N3 C10 C11 113.40(12) . . ?
C9 C10 C11 127.04(13) . . ?
N4 C11 C12 120.65(13) . . ?
N4 C11 C10 115.37(12) . . ?
C12 C11 C10 123.95(14) . . ?
C11 C12 C13 119.07(15) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.68(15) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.20(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 121.19(15) . . ?
N4 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C8 128.26(13) . . ?
C17 C16 S1 111.09(11) . . ?
C8 C16 S1 120.59(11) . . ?
C16 C17 C18 111.77(14) . . ?
C16 C17 H17 124.1 . . ?
C18 C17 H17 124.1 . . ?
C19 C18 C17 113.13(14) . . ?
C19 C18 H18 123.4 . . ?
C17 C18 H18 123.4 . . ?
C18 C19 S1 111.81(12) . . ?
C18 C19 H19 124.1 . . ?
S1 C19 H19 124.1 . . ?
N5 C20 C21 178.6(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N2 C5 119.95(13) . . ?
C1 N2 Ru1 127.38(10) . . ?
C5 N2 Ru1 112.66(9) . . ?
C6 N3 C10 123.28(12) . . ?
C6 N3 Ru1 117.95(9) . . ?
C10 N3 Ru1 118.77(10) . . ?
C15 N4 C11 120.17(13) . . ?
C15 N4 Ru1 126.84(11) . . ?
C11 N4 Ru1 112.84(9) . . ?
O1 N1 Ru1 174.93(13) . . ?
F1 P1 F5 91.50(9) . . ?
F1 P1 F2 90.97(12) . . ?
F5 P1 F2 91.06(9) . . ?
F1 P1 F4 91.60(12) . . ?
F5 P1 F4 89.72(9) . . ?
F2 P1 F4 177.30(10) . . ?
F1 P1 F3 178.48(8) . . ?
F5 P1 F3 89.94(7) . . ?
F2 P1 F3 88.53(9) . . ?
F4 P1 F3 88.89(9) . . ?
F1 P1 F6 89.29(8) . . ?
F5 P1 F6 179.10(7) . . ?
F2 P1 F6 89.37(7) . . ?
F4 P1 F6 89.82(8) . . ?
F3 P1 F6 89.28(6) . . ?
N1 Ru1 N3 96.83(5) . . ?
N1 Ru1 N2 94.23(6) . . ?
N3 Ru1 N2 79.88(5) . . ?
N1 Ru1 N4 94.23(6) . . ?
N3 Ru1 N4 79.42(5) . . ?
N2 Ru1 N4 158.41(5) . . ?
N1 Ru1 Cl2 176.31(4) . . ?
N3 Ru1 Cl2 86.85(4) . . ?
N2 Ru1 Cl2 86.62(4) . . ?
N4 Ru1 Cl2 86.22(4) . . ?
N1 Ru1 Cl1 88.55(4) . . ?
N3 Ru1 Cl1 174.62(4) . . ?
N2 Ru1 Cl1 99.64(4) . . ?
N4 Ru1 Cl1 100.40(4) . . ?
Cl2 Ru1 Cl1 87.766(17) . . ?
C19 S1 C16 92.20(7) . . ?
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
C1 N2 1.3424(19) . ?
C1 C2 1.388(2) . ?
C1 H1 0.95 . ?
C2 C3 1.391(2) . ?
C2 H2 0.95 . ?
C3 C4 1.392(2) . ?
C3 H3 0.95 . ?
C4 C5 1.388(2) . ?
C4 H4 0.95 . ?
C5 N2 1.3719(18) . ?
C5 C6 1.481(2) . ?
C6 N3 1.3464(18) . ?
C6 C7 1.383(2) . ?
C7 C8 1.407(2) . ?
C7 H7 0.95 . ?
C8 C9 1.406(2) . ?
C8 C16 1.463(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.95 . ?
C10 N3 1.3487(18) . ?
C10 C11 1.479(2) . ?
C11 N4 1.3790(19) . ?
C11 C12 1.385(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.95 . ?
C13 C14 1.388(3) . ?
C13 H13 0.95 . ?
C14 C15 1.394(2) . ?
C14 H14 0.95 . ?
C15 N4 1.3397(19) . ?
C15 H15 0.95 . ?
C16 C17 1.392(2) . ?
C16 S1 1.7279(16) . ?
C17 C18 1.423(2) . ?
C17 H17 0.95 . ?
C18 C19 1.370(2) . ?
C18 H18 0.95 . ?
C19 S1 1.7107(16) . ?
C19 H19 0.95 . ?
C20 N5 1.144(3) . ?
C20 C21 1.462(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
N2 Ru1 2.0863(14) . ?
N3 Ru1 1.9869(13) . ?
N4 Ru1 2.0930(13) . ?
N1 O1 1.1380(18) . ?
N1 Ru1 1.7617(14) . ?
F1 P1 1.5788(15) . ?
F2 P1 1.5952(15) . ?
F3 P1 1.6059(12) . ?
F4 P1 1.5996(15) . ?
F5 P1 1.5932(14) . ?
F6 P1 1.6100(12) . ?
Ru1 Cl2 2.3501(7) . ?
Ru1 Cl1 2.3934(7) . ?
