[Ru<sub>3</sub>(6-NHC)(CO)<sub>10</sub>]: synthesis, characterisation and reactivity of rare 46-electron tri-ruthenium clusters.
Ellul, Charles E.; Lowe, John P.; Mahon, Mary F.; Raithby, Paul R.; Whittlesey, Michael K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4518–4523; doi:10.1039/c8dt00189h

data_7701922
_publ_section_title
;
 [Ru<sub>3</sub>(6-NHC)(CO)<sub>10</sub>]: synthesis, characterisation and
 reactivity of rare 46-electron tri-ruthenium clusters.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4518
_journal_page_last               4523
_journal_paper_doi               10.1039/c8dt00189h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C63 H45 O9 P3 Ru3), C4 H8 O'
_chemical_formula_sum            'C142 H122 O22 P6 Ru6'
_chemical_formula_weight         2972.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                69.887(3)
_cell_angle_beta                 73.570(3)
_cell_angle_gamma                81.586(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9750(4)
_cell_length_b                   22.2953(8)
_cell_length_c                   24.5968(9)
_cell_measurement_reflns_used    22873
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9810
_cell_measurement_theta_min      3.5110
_cell_volume                     6892.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.2094
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.275
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.035
_platon_squeeze_details
;
TITL e17mkw38  P -1         R = 0.11
CELL   13.9750   22.2953   24.5968     69.89     73.57     81.59
SPGR P-1
C101 0.503 0.476 0.058 !       3.54 eA-3
C102 0.415 0.468 0.045 !       3.33 eA-3
C103 0.457 0.470-0.003 !       3.24 eA-3
C104 0.389 0.838 0.315 !       3.07 eA-3
C105 0.786 0.493 0.049 !       2.91 eA-3
C106 0.863 0.485 0.054 !       2.83 eA-3
C107 0.086 0.087 0.453 !       2.69 eA-3
Q108 0.471 0.119 0.015 !       2.68 eA-3
Q109 0.664 0.381 0.375 !       2.68 eA-3
C110 0.937 0.430 0.046 !       2.64 eA-3
C111 0.697 0.978 0.329 !       2.59 eA-3
Q112 0.268 0.229 0.202 !       2.58 eA-3
C113 0.431 0.865 0.391 !       2.57 eA-3
C114 0.891 0.459 0.079 !       2.56 eA-3
Q115 0.065 0.467 0.318 !       2.56 eA-3
Q116 0.859 0.412 0.388 !       2.55 eA-3
Q117 0.690 0.176 0.155 !       2.53 eA-3
C118 0.377 0.891 0.288 !       2.49 eA-3
C119 0.740 0.930 0.394 !       2.49 eA-3
C120 0.827 0.495 0.063 !       2.49 eA-3
C121 0.453 0.822 0.367 !       2.45 eA-3
C122 0.418 0.861 0.367 !       2.45 eA-3
C123 0.067 0.126 0.443 !       2.44 eA-3
C124 0.049 0.077 0.436 !       2.42 eA-3
C125 0.424 0.883 0.312 !       2.38 eA-3
C126 0.388 0.921 0.313 !       2.36 eA-3
C127 0.908 0.882 0.577 !       2.32 eA-3
Q128 0.737 0.655 0.264 !       2.31 eA-3
C129 0.393 0.907 0.296 !       2.31 eA-3
C130 0.440 0.868 0.296 !       2.31 eA-3
C131 0.416 0.836 0.350 !       2.30 eA-3
C132 1.000 0.500 0.000 !       2.29 eA-3
Q133 0.839 0.458 0.359 !       2.28 eA-3
C134 0.154 0.044 0.479 !       2.26 eA-3
C135 0.926 0.499 0.007 !       2.24 eA-3
C136 0.754 0.961 0.351 !       2.23 eA-3
C137 0.751 0.061 0.496 !       2.22 eA-3
C138 0.058 0.009 0.460 !       2.22 eA-3
C139 0.579 0.058 0.475 !       2.22 eA-3
C140 0.439 0.891 0.345 !       2.21 eA-3
C141 0.396 0.894 0.383 !       2.20 eA-3
C142 0.016 0.084 0.468 !       2.19 eA-3
C143 0.202 0.010 0.472 !       2.18 eA-3
C144 0.702 0.086 0.470 !       2.14 eA-3
Q145 0.855 0.586 0.307 !       2.14 eA-3
C146 0.604 0.125 0.451 !       2.11 eA-3
C147 0.628 0.089 0.448 !       2.11 eA-3
C148 0.795 0.954 0.367 !       2.10 eA-3
C149 0.637 0.993 0.374 !       2.09 eA-3
Q150 0.545 0.179 0.093 !       2.08 eA-3
Q151 0.575 0.136 0.133 !       2.08 eA-3
C152 0.099 0.050 0.482 !       2.08 eA-3
C153 0.127 0.085 0.407 !       2.08 eA-3
Q154 0.895 0.592 0.259 !       2.06 eA-3
C155 0.626 0.080 0.475 !       2.05 eA-3
C156 0.733 0.892 0.380 !       2.04 eA-3
C157 0.389 0.859 0.335 !       2.04 eA-3
C158 0.352 0.921 0.326 !       2.04 eA-3
C159 0.405 0.939 0.331 !       2.04 eA-3
C160 0.145 0.062 0.439 !       2.03 eA-3
Q161 0.711 0.539 0.274 !       2.03 eA-3
Q162 0.457 0.243 0.170 !       2.02 eA-3
Q163 0.484 0.213 0.140 !       2.02 eA-3
C164 0.406 0.962 0.482 !       2.01 eA-3
Q165 0.205 0.124 0.447 !       2.01 eA-3
C166 0.144 0.110 0.431 !       2.01 eA-3
C167 0.756 0.480 0.024 !       2.00 eA-3
C168 0.671 0.039 0.459 !       1.99 eA-3
Q169 0.890 0.538 0.339 !       1.99 eA-3
C170 0.073 0.090 0.492 !       1.99 eA-3
C171 0.474 0.508 0.016 !       1.98 eA-3
Q172 0.349 0.202 0.124 !       1.98 eA-3
Q173 0.015 0.133 0.434 !       1.96 eA-3
C174 0.338 0.955 0.475 !       1.96 eA-3
C175 0.199 0.018 0.429 !       1.95 eA-3
C176 0.157 0.020 0.439 !       1.94 eA-3
C177 0.383 0.856 0.421 !       1.92 eA-3
C178 0.988 0.041 0.501 !       1.92 eA-3
Q179 0.512 0.235 0.158 !       1.91 eA-3
C180 0.703 0.921 0.362 !       1.91 eA-3
C181 0.792 0.883 0.382 !       1.89 eA-3
C182 0.268 0.047 0.419 !       1.89 eA-3
C183 0.601 0.017 0.422 !       1.89 eA-3
C184 0.823 0.496 0.017 !       1.89 eA-3
Q185 0.714 0.473 0.326 !       1.87 eA-3
C186 0.730 0.045 0.460 !       1.87 eA-3
Q187 0.377 0.179 0.070 !       1.86 eA-3
Q188 0.027 0.171 0.438 !       1.86 eA-3
C189 0.217 0.078 0.398 !       1.86 eA-3
C190 0.687 0.055 0.490 !       1.86 eA-3
C191 0.661 0.040 0.487 !       1.84 eA-3
C192 0.394 0.906 0.345 !       1.84 eA-3
C193 0.892 0.462 0.000 !       1.83 eA-3
C194 0.135 0.133 0.390 !       1.83 eA-3
C195 0.999 0.456 0.040 !       1.83 eA-3
C196 0.365 0.906 0.398 !       1.83 eA-3
C197 0.403 0.983 0.452 !       1.82 eA-3
C198 0.789 0.992 0.333 !       1.82 eA-3
C199 0.963 0.937 0.482 !       1.82 eA-3
;
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1451
_refine_ls_number_reflns         65632
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0971
_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^)+(0.1035P)^2^+0.0242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36586
_reflns_number_total             65632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00189h2.cif
_cod_data_source_block           e17mkw38_sq-Ru3(PPh3)3(CO)9
_cod_database_code               7701922
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'red-orange plate'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7695(9)
 0.2305(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.003
Uanis(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.003
4.a Secondary CH2 refined with riding coordinates:
 C127(H12A,H12B), C128(H12C,H12D), C129(H12E,H12F), C130(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81),
 C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by 5.4230\% 
 around [0.79 0.40 0.46] (reciprocal) or [0.99 0.11 -0.00] (direct)
;