Hydroxo–Rhodium–N-Heterocyclic Carbene Complexes as Efficient Catalyst Precursors for Alkyne Hydrothiolation
Palacios, Laura; Artigas, Maria Jose; Polo, Victor; Lahoz, Fernando J.; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Oro, Luis A.; ACS Catalysis 3 (2013) 2910–; doi:10.1021/cs400739y

data_4508604
_publ_section_title
;
 Hydroxo--Rhodium--N-Heterocyclic Carbene Complexes as Efficient Catalyst
 Precursors for Alkyne Hydrothiolation
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              2910
_journal_paper_doi               10.1021/cs400739y
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C70 H102 N4 O2 Rh2'
_chemical_formula_sum            'C70 H102 N4 O2 Rh2'
_chemical_formula_weight         1237.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.604(7)
_cell_angle_beta                 73.514(6)
_cell_angle_gamma                74.287(6)
_cell_formula_units_Z            1
_cell_length_a                   11.021(5)
_cell_length_b                   11.519(5)
_cell_length_c                   14.052(6)
_cell_measurement_reflns_used    679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.80
_cell_measurement_theta_min      2.2565
_cell_volume                     1564.5(12)
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.1795
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11059
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                3305
_reflns_number_total             5529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs400739y_si_002.cif
_cod_data_source_block           cmpnd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1564.5(11)
_cod_database_code               4508604