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_7047493
_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_moiety         'C36 H32 N2 O10 Ru3'
_chemical_formula_sum            'C36 H32 N2 O10 Ru3'
_chemical_formula_weight         955.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.923(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6183(4)
_cell_length_b                   11.7709(2)
_cell_length_c                   17.3349(2)
_cell_measurement_reflns_used    542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1450
_cell_measurement_theta_min      4.0890
_cell_volume                     3614.65(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.1683
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12688
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        30.4405
_diffrn_reflns_theta_max         30.5163
_diffrn_reflns_theta_min         2.9421
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+3.4379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5034
_reflns_number_total             5279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02972e2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7047493--7047496.cif.'
_cod_database_code               7047493
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.639
_shelx_res_checksum              45063