[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_7701918
_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         'C12 H2 O12 Ru4, 6.67(C3 H6.3 N0.6)'
_chemical_formula_sum            'C32 H44 N4 O12 Ru4'
_chemical_formula_weight         1080.99
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-01-04
_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                85.935(2)
_cell_angle_beta                 89.215(2)
_cell_angle_gamma                70.044(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9499(3)
_cell_length_b                   11.2978(3)
_cell_length_c                   18.7038(5)
_cell_measurement_reflns_used    19244
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.0700
_cell_measurement_theta_min      3.9180
_cell_volume                     1971.19(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0230P)^2^+3.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7849
_reflns_number_total             9023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00189h2.cif
_cod_data_source_block           e18mkw1-[6-MesH]2[Ru4(CO)12H2
_cod_original_cell_volume        1971.21(9)
_cod_database_code               7701918
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'golden yellow tablet'
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.509
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-H13
 0.98 with sigma of 0.005
 N4A-C30A \\sim N3A-C27A
 with sigma of 0.005
 C28A-C27A \\sim C29A-C27A \\sim C32A-C30A \\sim C31A-C30A
 with sigma of 0.005
 Ru1-H1 \\sim Ru4-H1 \\sim Ru1-H2 \\sim Ru3-H2
 with sigma of 0.005
 N4-C23 \\sim N4A-C23A \\sim N3-C23 \\sim N3A-C23A
 with sigma of 0.005
 N3A-C27B \\sim N3A-C27A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N3A \\sim N4A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C27B \\sim C28B \\sim C29B:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C1A) = Uanis(C1)
Uanis(O1A) = Uanis(O1)
4. Others
 Uiso(H23)=Uiso(H23A)=FVAR(1)
 Fixed Sof: O1(0.7) O1A(0.3) C1(0.7) C1A(0.3) N3A(0.3) N3(0.7) N4(0.7)
 N4A(0.3) C23(0.7) H23(0.7) C24(0.7) H24C(0.7) H24D(0.7) C25(0.7) H25C(0.7)
 H25D(0.7) C26(0.7) H26C(0.7) H26D(0.7) C27(0.7) H27(0.7) C28(0.7) H28G(0.7)
 H28H(0.7) H28I(0.7) C29(0.7) H29G(0.7) H29H(0.7) H29I(0.7) C30(0.7) H30(0.7)
 C31(0.7) H31D(0.7) H31E(0.7) H31F(0.7) C32(0.7) H32D(0.7) H32E(0.7) H32F(0.7)
 C23A(0.3) H23A(0.3) C24A(0.3) H24A(0.3) H24B(0.3) C25A(0.3) H25A(0.3)
 H25B(0.3) C26A(0.3) H26A(0.3) H26B(0.3) C27A(0.15) H27A(0.15) C28A(0.15)
 H28A(0.15) H28B(0.15) H28C(0.15) C29A(0.15) H29A(0.15) H29B(0.15) H29C(0.15)
 C30A(0.3) H30A(0.3) C31A(0.3) H31A(0.3) H31B(0.3) H31C(0.3) C32A(0.3)
 H32A(0.3) H32B(0.3) H32C(0.3) C27B(0.15) H27B(0.15) C28B(0.15) H28D(0.15)
 H28E(0.15) H28F(0.15) C29B(0.15) H29D(0.15) H29E(0.15) H29F(0.15)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C27A(H27A), C30A(H30A), C27B(H27B), C17(H17), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24C,H24D), C25(H25C,H25D), C26(H26C,H26D), C24A(H24A,H24B), C25A(H25A,
 H25B), C26A(H26A,H26B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C23A(H23A)
5.d Idealised Me refined as rotating group:
 C28(H28G,H28H,H28I), C29(H29G,H29H,H29I), C31(H31D,H31E,H31F), C32(H32D,H32E,
 H32F), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C31A(H31A,H31B,H31C),
 C32A(H32A,H32B,H32C), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'