Preparation of the Ru<sub>3</sub>(CO)<sub>8</sub>-pyridine-alcohol cluster and its use for the selective catalytic transformation of primary to secondary amines.
Singh, Ajeet; Mobin, Shaikh M.; Mathur, Pradeep; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14033–14040; doi:10.1039/c8dt02972e

data_7047496
_publ_section_title
;
 Preparation of the Ru<sub>3</sub>(CO)<sub>8</sub>-pyridine-alcohol
 cluster and its use for the selective catalytic transformation of primary
 to secondary amines.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14033
_journal_page_last               14040
_journal_paper_doi               10.1039/c8dt02972e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H20 N2 O10 Ru3'
_chemical_formula_weight         799.63
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-24 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.273(6)
_cell_angle_beta                 76.892(6)
_cell_angle_gamma                81.270(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9410(6)
_cell_length_b                   9.9539(8)
_cell_length_c                   14.4372(10)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6850
_cell_measurement_theta_min      3.5200
_cell_volume                     1374.89(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_number            16236
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.247
_diffrn_reflns_theta_min         3.182
_exptl_absorpt_coefficient_mu    1.683
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_exptl_absorpt_correction_T_min  0.75347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
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_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8893
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0305P)^2^+0.7565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7329
_reflns_number_total             8893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02972e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7047493--7047496.cif.'
_cod_database_code               7047496
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.632
_shelx_res_checksum              44983