#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:10:07 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/85/7058518.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_7058518
loop_
_publ_author_name
'Sasaki, Isabelle'
'Amabilino, Silvia'
'Mallet-Ladeira, Sonia'
'Tassé, Marine'
'Sournia-Saquet, Alix'
'Lacroix, Pascal G.'
'Malfant, Isabelle'
_publ_section_title
;
 Further studies on the photoreactivities of ruthenium--nitrosyl complexes
 with terpyridyl ligands
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11241
_journal_paper_doi               10.1039/C9NJ02398D
_journal_volume                  43
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H27 Cl2 N5 Ru, F6 P'
_chemical_formula_sum            'C27 H27 Cl2 F6 N5 P Ru'
_chemical_formula_weight         738.48
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-04-23 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.784(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5133(9)
_cell_length_b                   39.637(4)
_cell_length_c                   10.0803(11)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.35
_cell_volume                     3256.6(6)
_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, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13715
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         5.107
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0548P)²+5.0060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0
_reflns_number_gt                2539
_reflns_number_total             3323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02398d2.cif
_cod_data_source_block           IS300915
_cod_depositor_comments
'Adding full bibliography for 7058517--7058520.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7058518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C13 C 1 0.90040(16) 0.25 0.065(2) Uani 1 2 d S T P . .
C14 C 1 0.9376(2) 0.25 0.141(5) Uani 1 2 d S T P . .
H14A H 0.912191 0.945691 0.283549 0.212 Uiso 0.5 1 calc R U P . .
H14B H 0.985035 0.945691 0.157381 0.212 Uiso 0.5 1 calc R U P . .
H14C H 1.102774 0.945691 0.30907 0.212 Uiso 0.5 1 calc R U P . .
C1 C 0.6284(5) 0.83331(10) 0.1266(4) 0.0373(9) Uani 1 1 d . . . . .
H1 H 0.653029 0.856221 0.134071 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4674(5) 0.82336(11) 0.0748(4) 0.0385(9) Uani 1 1 d . . . . .
H2 H 0.384552 0.839413 0.048606 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4301(5) 0.79000(11) 0.0621(4) 0.0370(9) Uani 1 1 d . . . . .
H3 H 0.321772 0.783071 0.026109 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5536(5) 0.76651(10) 0.1026(4) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.5292 0.743596 0.094251 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7134(4) 0.77709(9) 0.1557(3) 0.0261(8) Uani 1 1 d . . . . .
C6 C 0.8550(4) 0.75402(9) 0.2034(3) 0.0266(8) Uani 1 1 d . . . . .
C7 C 0.8540(4) 0.71959(9) 0.2035(4) 0.0284(8) Uani 1 1 d . . . . .
H7 H 0.754619 0.708201 0.172127 0.034 Uiso 1 1 calc R U . . .
C8 C 1 0.70101(12) 0.25 0.0290(11) Uani 1 2 d S T P . .
C9 C 1 0.66437(14) 0.25 0.0402(14) Uani 1 2 d S T P . .
C10 C 0.8565(7) 0.64571(12) 0.2255(6) 0.0727(17) Uani 1 1 d . . . . .
H10 H 0.757158 0.657069 0.208983 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8562(9) 0.61118(14) 0.2249(8) 0.105(3) Uani 1 1 d . . . . .
H11 H 0.756549 0.599858 0.207172 0.126 Uiso 1 1 calc R U . . .
C12 C 1 0.59251(18) 0.25 0.090(3) Uani 1 2 d S T P B .
N4 N 1 0.87204(11) 0.25 0.0432(12) Uani 1 2 d S T P . .
N1 N 0.7512(4) 0.81071(7) 0.1669(3) 0.0281(7) Uani 1 1 d . . . . .
N2 N 1 0.77073(10) 0.25 0.0239(9) Uani 1 2 d S T P . .
Ru1 Ru 1 0.81973(2) 0.25 0.02804(16) Uani 1 2 d S T P . .
Cl1 Cl 0.97008(12) 0.82099(2) 0.47396(10) 0.0389(2) Uani 1 1 d . . . . .
F5 F 0.633(3) 0.8983(5) 0.324(3) 0.128(4) Uani 0.347(6) 1 d D U P A -1
F1 F 0.594(3) 0.9558(4) 0.358(2) 0.148(4) Uani 0.347(6) 1 d D U P A -1
F2 F 0.405(2) 0.9168(3) 0.372(2) 0.131(3) Uani 0.347(6) 1 d D U P A -1
P1 P 0.499(2) 0.92707(17) 0.261(2) 0.124(2) Uani 0.347(6) 1 d D U P A -1
F4 F 0.594(2) 0.9346(4) 0.1493(18) 0.140(4) Uani 0.347(6) 1 d D U P A -1
F3 F 0.412(3) 0.8969(5) 0.162(3) 0.143(5) Uani 0.347(6) 1 d D U P A -1
F6 F 0.363(2) 0.9542(4) 0.195(3) 0.141(4) Uani 0.347(6) 1 d D U P A -1
F5' F 0.682(3) 0.9456(6) 0.392(4) 0.137(5) Uani 0.153(6) 1 d D U P A -2
F1' F 0.390(4) 0.9556(7) 0.321(5) 0.138(5) Uani 0.153(6) 1 d D U P A -2
F2' F 0.511(5) 0.9075(6) 0.419(3) 0.135(5) Uani 0.153(6) 1 d D U P A -2
P1' P 0.519(3) 0.9299(4) 0.290(3) 0.132(3) Uani 0.153(6) 1 d D U P A -2
F4' F 0.532(5) 0.9539(8) 0.167(4) 0.140(5) Uani 0.153(6) 1 d D U P A -2
F3' F 0.651(4) 0.9044(8) 0.263(4) 0.138(5) Uani 0.153(6) 1 d D U P A -2
F6' F 0.362(4) 0.9122(7) 0.189(4) 0.141(5) Uani 0.153(6) 1 d D U P A -2
N3 N 1 0.55821(16) 0.25 0.121(3) Uani 1 2 d DS T P . .
C15 C 1.151(2) 0.5383(5) 0.314(3) 0.153(11) Uani 0.5 1 d D U P B 1
H15A H 1.22474 0.551394 0.387355 0.184 Uiso 0.5 1 calc R U P B 1
H15B H 1.12225 0.517919 0.35519 0.184 Uiso 0.5 1 calc R U P B 1
C16 C 1.236(3) 0.5290(7) 0.210(3) 0.192(11) Uani 0.5 1 d D U P B 1
H16A H 1.175841 0.511483 0.151155 0.289 Uiso 0.5 1 calc R U P B 1
H16B H 1.344725 0.521055 0.256546 0.289 Uiso 0.5 1 calc R U P B 1
H16C H 1.24313 0.548399 0.155106 0.289 Uiso 0.5 1 calc R U P B 1
C15' C 1.140(3) 0.5386(9) 0.229(3) 0.178(14) Uani 0.5 1 d D U P B 2
H15C H 1.099283 0.51815 0.177502 0.213 Uiso 0.5 1 calc R U P B 2
H15D H 1.19509 0.551865 0.174673 0.213 Uiso 0.5 1 calc R U P B 2
C16' C 1.259(3) 0.5296(6) 0.364(3) 0.223(14) Uani 0.5 1 d D U P B 2
H16D H 1.315809 0.549572 0.406505 0.335 Uiso 0.5 1 calc R U P B 2
H16E H 1.337014 0.513614 0.349222 0.335 Uiso 0.5 1 calc R U P B 2
H16F H 1.201458 0.519907 0.423681 0.335 Uiso 0.5 1 calc R U P B 2
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'
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'
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
N4 C13 C14 180 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C14 H14A 109.478(7) . 2_755
H14A C14 H14A 141.1 . 2_755
H14B C14 H14A 56.3 . 2_755
H14C C14 H14A 56.2 . 2_755
C13 C14 H14B 109.477(7) . 2_755
H14A C14 H14B 56.3 . 2_755
H14B C14 H14B 141.1 . 2_755
H14C C14 H14B 56.2 . 2_755
H14A C14 H14B 109.5 2_755 2_755
C13 C14 H14C 109.478(4) . 2_755
H14A C14 H14C 56.2 . 2_755
H14B C14 H14C 56.3 . 2_755
H14C C14 H14C 141.1 . 2_755
H14A C14 H14C 109.5 2_755 2_755
H14B C14 H14C 109.5 2_755 2_755
N1 C1 C2 121.7(4) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 119.7(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 119.6(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 120.8(3) . .
N1 C5 C6 115.2(3) . .
C4 C5 C6 124.0(3) . .
N2 C6 C7 119.5(3) . .
N2 C6 C5 112.6(3) . .
C7 C6 C5 127.9(3) . .
C6 C7 C8 121.3(3) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C7 116.7(4) 2_755 .
C7 C8 C9 121.6(2) 2_755 .
C7 C8 C9 121.6(2) . .
C10 C9 C10 115.6(6) 2_755 .
C10 C9 C8 122.2(3) 2_755 .
C10 C9 C8 122.2(3) . .
C11 C10 C9 122.3(6) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C10 C11 C12 122.1(6) . .
C10 C11 H11 119 . .
C12 C11 H11 119 . .
N3 C12 C11 122.2(3) . .
N3 C12 C11 122.2(3) . 2_755
C11 C12 C11 115.7(7) . 2_755
C13 N4 Ru1 180 . .
C1 N1 C5 118.7(3) . .
C1 N1 Ru1 128.4(3) . .
C5 N1 Ru1 112.9(2) . .
C6 N2 C6 121.7(4) 2_755 .
C6 N2 Ru1 119.1(2) 2_755 .
C6 N2 Ru1 119.1(2) . .
N2 Ru1 N1 80.07(8) . 2_755
N2 Ru1 N1 80.07(8) . .
N1 Ru1 N1 160.14(16) 2_755 .
N2 Ru1 N4 180 . .
N1 Ru1 N4 99.93(8) 2_755 .
N1 Ru1 N4 99.93(8) . .
N2 Ru1 Cl1 91.23(3) . .
N1 Ru1 Cl1 89.84(8) 2_755 .
N1 Ru1 Cl1 90.58(8) . .
N4 Ru1 Cl1 88.77(3) . .
N2 Ru1 Cl1 91.23(3) . 2_755
N1 Ru1 Cl1 90.58(8) 2_755 2_755
N1 Ru1 Cl1 89.84(8) . 2_755
N4 Ru1 Cl1 88.77(3) . 2_755
Cl1 Ru1 Cl1 177.55(5) . 2_755
F1 P1 F6 87.3(8) . .
F1 P1 F4 91.7(10) . .
F6 P1 F4 92.2(10) . .
F1 P1 F3 176.8(12) . .
F6 P1 F3 95.5(12) . .
F4 P1 F3 86.5(11) . .
F1 P1 F2 91.2(10) . .
F6 P1 F2 90.5(10) . .
F4 P1 F2 176.2(9) . .
F3 P1 F2 90.5(11) . .
F1 P1 F5 95.2(12) . .
F6 P1 F5 177.5(12) . .
F4 P1 F5 88.0(10) . .
F3 P1 F5 82.0(8) . .
F2 P1 F5 89.2(10) . .
F1' P1' F2' 90.5(14) . .
F1' P1' F4' 88.5(14) . .
F2' P1' F4' 176.9(16) . .
F1' P1' F6' 84.8(14) . .
F2' P1' F6' 93.1(14) . .
F4' P1' F6' 89.7(14) . .
F1' P1' F5' 98.5(15) . .
F2' P1' F5' 85.7(14) . .
F4' P1' F5' 91.5(15) . .
F6' P1' F5' 176.6(15) . .
F1' P1' F3' 178.8(16) . .
F2' P1' F3' 89.3(14) . .
F4' P1' F3' 91.7(15) . .
F6' P1' F3' 96.4(15) . .
F5' P1' F3' 80.3(14) . .
C12 N3 C15 122.1(9) . .
C12 N3 C15 122.1(9) . 2_755
C15 N3 C15 115.9(18) . 2_755
C12 N3 C15' 121.5(16) . 2_755
C15 N3 C15' 106.7(14) . 2_755
C12 N3 C15' 121.5(16) . .
C15' N3 C15' 117(3) 2_755 .
C16 C15 N3 111.2(19) . .
C16 C15 H15A 109.4 . .
N3 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
N3 C15 H15B 109.4 . .
H15A C15 H15B 108 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C16' C15' N3 111(2) . .
C16' C15' H15C 109.5 . .
N3 C15' H15C 109.5 . .
C16' C15' H15D 109.5 . .
N3 C15' H15D 109.5 . .
H15C C15' H15D 108.1 . .
C15' C16' H16D 109.5 . .
C15' C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C15' C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C13 N4 1.124(7) .
C13 C14 1.475(10) .
C14 H14A 0.96 .
C14 H14B 0.96 .
C14 H14C 0.96 .
C14 H14A 0.96 2_755
C14 H14B 0.96 2_755
C14 H14C 0.96 2_755
C1 N1 1.347(5) .
C1 C2 1.376(6) .
C1 H1 0.93 .
C2 C3 1.357(5) .
C2 H2 0.93 .
C3 C4 1.375(5) .
C3 H3 0.93 .
C4 C5 1.376(5) .
C4 H4 0.93 .
C5 N1 1.368(4) .
C5 C6 1.478(5) .
C6 N2 1.360(4) .
C6 C7 1.365(5) .
C7 C8 1.404(4) .
C7 H7 0.93 .
C8 C9 1.452(7) .
C9 C10 1.388(6) 2_755
C9 C10 1.388(6) .
C10 C11 1.369(7) .
C10 H10 0.93 .
C11 C12 1.390(7) .
C11 H11 0.93 .
C12 N3 1.359(9) .
N4 Ru1 2.074(4) .
N1 Ru1 2.072(3) .
N2 Ru1 1.942(4) .
Ru1 Cl1 2.3444(10) .
Ru1 Cl1 2.3444(10) 2_755
F5 P1 1.606(12) .
F1 P1 1.569(12) .
F2 P1 1.603(12) .
P1 F6 1.581(12) .
P1 F4 1.594(12) .
P1 F3 1.595(12) .
F5' P1' 1.597(14) .
F1' P1' 1.587(14) .
F2' P1' 1.591(14) .
P1' F4' 1.592(14) .
P1' F6' 1.595(14) .
P1' F3' 1.598(14) .
N3 C15 1.490(16) .
N3 C15 1.490(16) 2_755
N3 C15' 1.490(17) 2_755
N3 C15' 1.490(17) .
C15 C16 1.48(3) .
C15 H15A 0.97 .
C15 H15B 0.97 .
C16 H16A 0.96 .
C16 H16B 0.96 .
C16 H16C 0.96 .
C15' C16' 1.49(3) .
C15' H15C 0.97 .
C15' H15D 0.97 .
C16' H16D 0.96 .
C16' H16E 0.96 .
C16' H16F 0.96 .
