Bimetallic N-Heterocyclic Carbene Rh(I) Complexes: Probing the Cooperative Effect for the Catalyzed Hydroelementation of Alkynes
Diachenko, Vera; Page, Michael J.; Gatus, Mark R. D.; Bhadbhade, Mohan; Messerle, Barbara A.; Organometallics 34 (2015) 4543–; doi:10.1021/acs.organomet.5b00594

data_4086244
_publ_section_title
;
 Bimetallic N-Heterocyclic Carbene Rh(I) Complexes: Probing the
 Cooperative Effect for the Catalyzed Hydroelementation of Alkynes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4543
_journal_paper_doi               10.1021/acs.organomet.5b00594
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C22 H26 N4 Rh, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C47 H48 B Cl2 N4 Rh'
_chemical_formula_weight         853.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.858(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.467(3)
_cell_length_b                   21.557(6)
_cell_length_c                   14.219(4)
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.050
_cell_measurement_theta_min      2.381
_cell_volume                     4078.7(19)
_computing_cell_refinement       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_collection       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_reduction        '<i>APEX2 </i>(Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31054
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.062
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0358P)^2^+5.2388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4315
_reflns_number_total             7159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00594_si_002.cif
_cod_data_source_block           Vera1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4078.9(18)
_cod_database_code               4086244
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2013-3
_shelx_res_checksum              85484
_shelx_hkl_checksum              97042