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#$Date: 2023-09-01 02:03:54 +0300 (Fri, 01 Sep 2023) $
#$Revision: 285941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713849.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_7713849
loop_
_publ_author_name
'Dang, Duy-Khoi'
'Cehreli, Damla'
'Rich, Benjamin S.'
'Haas, Terry E.'
'Fronczek, Frank R.'
'Kirss, Rein'
_publ_section_title
;
 Phosphine Substitution and Linkage Isomerization in
 Cyclopentadienylruthenium bis(triphenylphosphine)thiocyanide and
 selenocyanide, CpRu(PPh3)2NCS and CpRu(PPh3)2SeCN
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02397D
_journal_year                    2023
_chemical_formula_moiety         'C37 H33 N P2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C38 H35 Cl2 N P2 Ru S'
_chemical_formula_weight         772.04
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   notdet
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                91.665(2)
_cell_angle_beta                 115.605(2)
_cell_angle_gamma                112.079(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3722(4)
_cell_length_b                   12.6828(4)
_cell_length_c                   13.5552(4)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3952
_cell_measurement_theta_min      2.9294
_cell_volume                     1730.16(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Photon II area detector'
_diffrn_measurement_method       'generic ω and φ'
_diffrn_radiation_monochromator  'Triumph graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78119
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.616
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'Mo fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7390
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.117
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0428
_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)+(0.0170P)²+5.9748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5702
_reflns_number_total             7223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02397d2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1730.16(10)
_cod_database_code               7713849
_shelx_shelxl_version_number     2018/3
_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   0.833
_shelx_estimated_absorpt_t_max   0.928
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ru01 Ru 0.35190(3) 0.76167(3) 0.26796(2) 0.01475(8) Uani 1 1 d . . . . .
Cl05 Cl 0.06430(15) 1.00351(13) 0.29877(12) 0.0548(4) Uani 1 1 d . . . . .
Cl06 Cl -0.0443(2) 1.07184(17) 0.08557(14) 0.0832(6) Uani 1 1 d . . . . .
S4 S 0.55231(11) 0.77419(9) 0.66727(8) 0.0296(2) Uani 1 1 d . . . . .
P2 P 0.55452(9) 0.81122(8) 0.27383(7) 0.01432(19) Uani 1 1 d . . . . .
P3 P 0.29055(9) 0.56302(8) 0.25301(7) 0.01495(19) Uani 1 1 d . . . . .
N007 N 0.4468(3) 0.7793(3) 0.4398(2) 0.0177(6) Uani 1 1 d . . . . .
C008 C 0.1747(4) 0.7915(3) 0.2384(3) 0.0214(8) Uani 1 1 d . . . . .
H008 H 0.118507 0.762239 0.275760 0.026 Uiso 1 1 calc R U . . .
C009 C 0.6588(4) 1.0323(3) 0.4121(3) 0.0211(8) Uani 1 1 d . . . . .
H009 H 0.571463 1.010542 0.401440 0.025 Uiso 1 1 calc R U . . .
C00A C 0.6400(3) 0.7178(3) 0.3221(3) 0.0174(7) Uani 1 1 d . . . . .
C00B C 0.2863(4) 0.9025(3) 0.2743(3) 0.0206(8) Uani 1 1 d . . . . .
H00B H 0.322690 0.964491 0.342185 0.025 Uiso 1 1 calc R U . . .
C00C C 0.5475(3) 0.8264(3) 0.1371(3) 0.0178(7) Uani 1 1 d . . . . .
C00D C 0.6859(3) 0.9534(3) 0.3653(3) 0.0171(7) Uani 1 1 d . . . . .
C00E C 0.1203(4) 0.5444(3) 0.3413(3) 0.0206(8) Uani 1 1 d . . . . .
H00E H 0.185951 0.620277 0.385471 0.025 Uiso 1 1 calc R U . . .
C00F C 0.7092(3) 0.7267(3) 0.4375(3) 0.0189(8) Uani 1 1 d . . . . .
H00F H 0.717820 0.785572 0.489049 0.023 Uiso 1 1 calc R U . . .
C00G C 0.1353(3) 0.4892(3) 0.2605(3) 0.0181(7) Uani 1 1 d . . . . .
C00H C 0.2567(3) 0.4741(3) 0.1250(3) 0.0184(7) Uani 1 1 d . . . . .
C00I C 0.1912(4) 0.4971(3) 0.0207(3) 0.0234(8) Uani 1 1 d . . . . .
H00I H 0.164045 0.558279 0.017216 0.028 Uiso 1 1 calc R U . . .
C00J C 0.3320(4) 0.9121(3) 0.1938(3) 0.0196(8) Uani 1 1 d . . . . .
H00J H 0.405841 0.982113 0.194919 0.024 Uiso 1 1 calc R U . . .
C00K C 0.3952(4) 0.5145(3) 0.3657(3) 0.0195(8) Uani 1 1 d . . . . .
H00A H 0.349323 0.429708 0.354844 0.029 Uiso 1 1 calc R U . . .
H00C H 0.413291 0.553556 0.438270 0.029 Uiso 1 1 calc R U . . .
H00D H 0.479127 0.534262 0.364550 0.029 Uiso 1 1 calc R U . . .
C00L C 0.2507(4) 0.8058(3) 0.1082(3) 0.0221(8) Uani 1 1 d . . . . .
H00L H 0.255569 0.789300 0.037995 0.026 Uiso 1 1 calc R U . . .
C00M C 0.4923(4) 0.7787(3) 0.5342(3) 0.0180(7) Uani 1 1 d . . . . .
C00N C 0.0378(4) 0.3773(3) 0.1971(3) 0.0216(8) Uani 1 1 d . . . . .
H00N H 0.045562 0.338409 0.141303 0.026 Uiso 1 1 calc R U . . .
C00O C 0.0106(4) 0.4899(3) 0.3583(3) 0.0235(8) Uani 1 1 d . . . . .
H00O H 0.001231 0.529008 0.412825 0.028 Uiso 1 1 calc R U . . .
C00P C 0.1539(3) 0.7333(3) 0.1361(3) 0.0220(8) Uani 1 1 d . . . . .
H00P H 0.079469 0.655578 0.089053 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.7580(4) 1.1431(3) 0.4747(3) 0.0257(9) Uani 1 1 d . . . . .
H00Q H 0.737780 1.196820 0.505565 0.031 Uiso 1 1 calc R U . . .
C00R C 0.6295(4) 0.6312(4) 0.2483(3) 0.0286(9) Uani 1 1 d . . . . .
H00R H 0.584536 0.624999 0.169664 0.034 Uiso 1 1 calc R U . . .
C00S C 0.1651(4) 0.4326(4) -0.0775(3) 0.0269(9) Uani 1 1 d . . . . .
H00S H 0.121945 0.450681 -0.147357 0.032 Uiso 1 1 calc R U . . .
C00T C 0.7655(4) 0.6503(3) 0.4775(3) 0.0231(8) Uani 1 1 d . . . . .
H00T H 0.813942 0.658139 0.556173 0.028 Uiso 1 1 calc R U . . .
C00U C 0.8164(4) 0.9870(3) 0.3848(3) 0.0244(8) Uani 1 1 d . . . . .
H00U H 0.837365 0.933532 0.354551 0.029 Uiso 1 1 calc R U . . .
C00V C 0.8859(4) 1.1754(3) 0.4921(3) 0.0242(8) Uani 1 1 d . . . . .
H00V H 0.953480 1.251220 0.534647 0.029 Uiso 1 1 calc R U . . .
C00W C -0.0848(4) 0.3785(4) 0.2953(3) 0.0258(9) Uani 1 1 d . . . . .
H00W H -0.159325 0.340618 0.306899 0.031 Uiso 1 1 calc R U . . .
C00X C 0.4553(4) 0.7343(4) 0.0455(3) 0.0312(10) Uani 1 1 d . . . . .
H00X H 0.401310 0.664008 0.055866 0.037 Uiso 1 1 calc R U . . .
C00Y C -0.0703(4) 0.3227(4) 0.2153(3) 0.0271(9) Uani 1 1 d . . . . .
H00Y H -0.135236 0.246221 0.172330 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.2019(4) 0.3417(4) -0.0738(3) 0.0309(10) Uani 1 1 d . . . . .
H00Z H 0.183268 0.296554 -0.141130 0.037 Uiso 1 1 calc R U . . .
C010 C 0.9150(4) 1.0970(3) 0.4474(3) 0.0272(9) Uani 1 1 d . . . . .
H010 H 1.002931 1.118714 0.459729 0.033 Uiso 1 1 calc R U . . .
C011 C 0.2940(4) 0.3833(4) 0.1270(3) 0.0305(9) Uani 1 1 d . . . . .
H011 H 0.339552 0.366222 0.196827 0.037 Uiso 1 1 calc R U . . .
C012 C 0.4391(4) 0.7414(4) -0.0616(3) 0.0303(9) Uani 1 1 d . . . . .
H012 H 0.375786 0.675888 -0.122898 0.036 Uiso 1 1 calc R U . . .
C013 C 0.7511(4) 0.5629(4) 0.4030(4) 0.0328(10) Uani 1 1 d . . . . .
H013 H 0.787193 0.509116 0.430394 0.039 Uiso 1 1 calc R U . . .
C014 C 0.2654(5) 0.3172(4) 0.0278(4) 0.0397(11) Uani 1 1 d . . . . .
H014 H 0.290033 0.254470 0.030491 0.048 Uiso 1 1 calc R U . . .
C015 C 0.6842(5) 0.5539(4) 0.2887(4) 0.0382(11) Uani 1 1 d . . . . .
H015 H 0.675654 0.494711 0.237537 0.046 Uiso 1 1 calc R U . . .
C016 C 0.5134(5) 0.8417(4) -0.0792(4) 0.0399(11) Uani 1 1 d . . . . .
H016 H 0.502283 0.847293 -0.152390 0.048 Uiso 1 1 calc R U . . .
C017 C 0.6226(5) 0.9286(4) 0.1193(4) 0.0494(14) Uani 1 1 d . . . . .
H017 H 0.686010 0.994246 0.180386 0.059 Uiso 1 1 calc R U . . .
C018 C 0.0770(6) 1.0315(6) 0.1773(5) 0.0595(16) Uani 1 1 d . . . . .
H01A H 0.165812 1.094860 0.199622 0.071 Uiso 1 1 calc R U . . .
H01B H 0.069475 0.960555 0.137106 0.071 Uiso 1 1 calc R U . . .
C019 C 0.6051(7) 0.9350(5) 0.0114(4) 0.075(2) Uani 1 1 d . . . . .
H019 H 0.657626 1.005434 0.000042 0.089 Uiso 1 1 calc R U . . .
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 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
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
N007 Ru01 C00L 157.69(13) . . ?
N007 Ru01 C00P 137.44(13) . . ?
C00L Ru01 C00P 37.60(14) . . ?
N007 Ru01 C00J 121.31(13) . . ?
C00L Ru01 C00J 37.82(14) . . ?
C00P Ru01 C00J 62.39(14) . . ?
N007 Ru01 C008 102.78(13) . . ?
C00L Ru01 C008 62.99(14) . . ?
C00P Ru01 C008 37.40(14) . . ?
C00J Ru01 C008 62.31(14) . . ?
N007 Ru01 C00B 95.22(13) . . ?
C00L Ru01 C00B 62.88(14) . . ?
C00P Ru01 C00B 62.32(14) . . ?
C00J Ru01 C00B 37.11(13) . . ?
C008 Ru01 C00B 37.30(14) . . ?
N007 Ru01 P2 87.91(8) . . ?
C00L Ru01 P2 98.66(10) . . ?
C00P Ru01 P2 134.17(11) . . ?
C00J Ru01 P2 91.39(10) . . ?
C008 Ru01 P2 153.53(10) . . ?
C00B Ru01 P2 118.57(10) . . ?
N007 Ru01 P3 86.56(9) . . ?
C00L Ru01 P3 113.42(10) . . ?
C00P Ru01 P3 92.57(10) . . ?
C00J Ru01 P3 151.14(10) . . ?
C008 Ru01 P3 107.19(10) . . ?
C00B Ru01 P3 143.95(10) . . ?
P2 Ru01 P3 97.46(3) . . ?
C00A P2 C00D 100.62(16) . . ?
C00A P2 C00C 104.58(16) . . ?
C00D P2 C00C 102.20(16) . . ?
C00A P2 Ru01 119.41(11) . . ?
C00D P2 Ru01 115.18(12) . . ?
C00C P2 Ru01 112.73(12) . . ?
C00K P3 C00H 103.49(17) . . ?
C00K P3 C00G 98.37(16) . . ?
C00H P3 C00G 102.71(16) . . ?
C00K P3 Ru01 118.70(12) . . ?
C00H P3 Ru01 118.92(12) . . ?
C00G P3 Ru01 111.66(12) . . ?
C00M N007 Ru01 173.8(3) . . ?
C00P C008 C00B 107.3(3) . . ?
C00P C008 Ru01 70.1(2) . . ?
C00B C008 Ru01 71.5(2) . . ?
C00D C009 C00Q 120.8(3) . . ?
C00R C00A C00F 118.5(3) . . ?
C00R C00A P2 122.6(3) . . ?
C00F C00A P2 118.7(3) . . ?
C00J C00B C008 108.1(3) . . ?
C00J C00B Ru01 71.1(2) . . ?
C008 C00B Ru01 71.2(2) . . ?
C00X C00C C017 117.9(4) . . ?
C00X C00C P2 118.5(3) . . ?
C017 C00C P2 123.5(3) . . ?
C009 C00D C00U 118.3(3) . . ?
C009 C00D P2 121.5(3) . . ?
C00U C00D P2 120.1(3) . . ?
C00O C00E C00G 121.1(4) . . ?
C00T C00F C00A 120.6(4) . . ?
C00E C00G C00N 118.3(3) . . ?
C00E C00G P3 117.7(3) . . ?
C00N C00G P3 123.7(3) . . ?
C011 C00H C00I 117.8(4) . . ?
C011 C00H P3 122.4(3) . . ?
C00I C00H P3 119.7(3) . . ?
C00S C00I C00H 121.4(4) . . ?
C00B C00J C00L 108.2(3) . . ?
C00B C00J Ru01 71.8(2) . . ?
C00L C00J Ru01 69.9(2) . . ?
C00P C00L C00J 107.1(3) . . ?
C00P C00L Ru01 71.3(2) . . ?
C00J C00L Ru01 72.3(2) . . ?
N007 C00M S4 178.2(4) . . ?
C00Y C00N C00G 120.4(4) . . ?
C00W C00O C00E 119.9(4) . . ?
C00L C00P C008 109.2(3) . . ?
C00L C00P Ru01 71.1(2) . . ?
C008 C00P Ru01 72.5(2) . . ?
C00V C00Q C009 120.2(4) . . ?
C015 C00R C00A 120.7(4) . . ?
C00I C00S C00Z 119.9(4) . . ?
C013 C00T C00F 120.1(4) . . ?
C010 C00U C00D 120.8(4) . . ?
C010 C00V C00Q 119.7(4) . . ?
C00O C00W C00Y 119.4(4) . . ?
C00C C00X C012 121.9(4) . . ?
C00N C00Y C00W 120.8(4) . . ?
C014 C00Z C00S 119.5(4) . . ?
C00V C010 C00U 120.2(4) . . ?
C00H C011 C014 120.6(4) . . ?
C016 C012 C00X 120.3(4) . . ?
C015 C013 C00T 119.9(4) . . ?
C00Z C014 C011 120.7(4) . . ?
C013 C015 C00R 120.2(4) . . ?
C012 C016 C019 118.6(4) . . ?
C00C C017 C019 119.8(4) . . ?
Cl06 C018 Cl05 113.4(3) . . ?
C016 C019 C017 121.6(5) . . ?
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
Ru01 N007 2.065(3) . ?
Ru01 C00L 2.197(4) . ?
Ru01 C00P 2.201(3) . ?
Ru01 C00J 2.227(3) . ?
Ru01 C008 2.233(4) . ?
Ru01 C00B 2.236(3) . ?
Ru01 P2 2.3078(9) . ?
Ru01 P3 2.3161(9) . ?
Cl05 C018 1.754(5) . ?
Cl06 C018 1.749(5) . ?
S4 C00M 1.639(4) . ?
P2 C00A 1.827(4) . ?
P2 C00D 1.832(4) . ?
P2 C00C 1.836(4) . ?
P3 C00K 1.825(4) . ?
P3 C00H 1.834(4) . ?
P3 C00G 1.843(4) . ?
N007 C00M 1.156(5) . ?
C008 C00P 1.422(5) . ?
C008 C00B 1.429(5) . ?
C009 C00D 1.385(5) . ?
C009 C00Q 1.391(5) . ?
C00A C00R 1.393(5) . ?
C00A C00F 1.397(5) . ?
C00B C00J 1.420(5) . ?
C00C C00X 1.378(5) . ?
C00C C017 1.382(6) . ?
C00D C00U 1.402(5) . ?
C00E C00O 1.396(5) . ?
C00E C00G 1.397(5) . ?
C00F C00T 1.389(5) . ?
C00G C00N 1.398(5) . ?
C00H C011 1.389(5) . ?
C00H C00I 1.397(5) . ?
C00I C00S 1.382(5) . ?
C00J C00L 1.434(5) . ?
C00L C00P 1.417(5) . ?
C00N C00Y 1.388(5) . ?
C00O C00W 1.387(6) . ?
C00Q C00V 1.383(5) . ?
C00R C015 1.389(6) . ?
C00S C00Z 1.385(6) . ?
C00T C013 1.383(6) . ?
C00U C010 1.383(5) . ?
C00V C010 1.382(6) . ?
C00W C00Y 1.389(6) . ?
C00X C012 1.387(6) . ?
C00Z C014 1.373(6) . ?
C011 C014 1.391(6) . ?
C012 C016 1.359(6) . ?
C013 C015 1.382(6) . ?
C016 C019 1.378(7) . ?
C017 C019 1.391(6) . ?
