Water-soluble transition metal complexes of ruthenium(ii), osmium(ii), rhodium(iii) and iridium(iii) with chelating N-heterocyclic carbene ligands in hydrogenation and transfer hydrogenation catalysis.
Bayón Castañón, Esther; Kaposi, Marlene; Reich, Robert M.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2318–2329; doi:10.1039/c7dt04684g

data_7045275
_publ_section_title
;
 Water-soluble transition metal complexes of ruthenium(ii), osmium(ii),
 rhodium(iii) and iridium(iii) with chelating N-heterocyclic carbene
 ligands in hydrogenation and transfer hydrogenation catalysis.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2318
_journal_page_last               2329
_journal_paper_doi               10.1039/c7dt04684g
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H27 Cl N3 O3 Rh S, H4 O2.10'
_chemical_formula_sum            'C21 H31 Cl N3 O5.1 Rh S'
_chemical_formula_weight         577.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.134(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3895(3)
_cell_length_b                   12.1721(3)
_cell_length_c                   17.5563(5)
_cell_measurement_reflns_used    9350
_cell_measurement_temperature    123
_cell_measurement_theta_max      36.2735
_cell_measurement_theta_min      2.6703
_cell_volume                     2430.26(11)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51535
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1187.3
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.227
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0261P)^2^+1.0276P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                8308
_reflns_number_total             9255
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c7dt04684g2.cif
_cod_data_source_block           bayes10_0m
_cod_depositor_comments
'Adding full bibliography for 7045269--7045275.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H31 Cl N3 O5.10 Rh S'
_cod_database_code               7045275