Adaptability of the SiNN Pincer Ligand in Iridium and Rhodium Complexes Relevant to Borylation Catalysis
Lee, Chun-I; Hirscher, Nathanael A.; Zhou, Jia; Bhuvanesh, Nattamai; Ozerov, Oleg V.; Organometallics 34 (2015) 3099–; doi:10.1021/acs.organomet.5b00125

data_4085870
_publ_section_title
;
 Adaptability of the SiNN Pincer Ligand in Iridium and Rhodium Complexes
 Relevant to Borylation Catalysis
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3099
_journal_paper_doi               10.1021/acs.organomet.5b00125
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C31 H43 N2 Rh Si'
_chemical_formula_sum            'C31 H43 N2 Rh Si'
_chemical_formula_weight         574.67
_chemical_name_common            (SiNN)Rh(COE)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.750(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2282(18)
_cell_length_b                   7.2984(9)
_cell_length_c                   28.596(4)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      59.974
_cell_measurement_theta_min      3.102
_cell_volume                     2720.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19128
_diffrn_reflns_theta_full        60.42
_diffrn_reflns_theta_max         60.42
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  0.5504
_exptl_absorpt_correction_T_min  0.2054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0000P)^2^+10.5109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3622
_reflns_number_total             4057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00125_si_002.cif
_cod_data_source_block           2-Rh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4085870--4085871.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4085870