[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_7701919
_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         'C16 H12 N2 O10 Ru3'
_chemical_formula_sum            'C16 H12 N2 O10 Ru3'
_chemical_formula_weight         695.49
_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     iterative
_audit_creation_date             2017-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-07-26 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.7440(16)
_cell_angle_beta                 102.2193(16)
_cell_angle_gamma                101.5499(16)
_cell_formula_units_Z            4
_cell_length_a                   7.85222(15)
_cell_length_b                   17.2607(3)
_cell_length_c                   17.3176(3)
_cell_measurement_reflns_used    17559
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.3150
_cell_measurement_theta_min      4.2270
_cell_volume                     2182.41(7)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.494
_diffrn_reflns_theta_min         2.689
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38367
_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            'dark orange'
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+1.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8257
_reflns_number_total             8650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00189h2.cif
_cod_data_source_block           s17mkw10
_cod_original_cell_volume        2182.41(8)
_cod_database_code               7701919
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'orange tablet'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C12A(H12C,H12D), C13A(H13C,
 H13D), C14A(H14C,H14D)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C15A(H15D,H15E,H15F), C16A(H16D,
 H16E,H16F)
;
_olex2_submission_special_instructions 'No special instructions were received'