Ligand survey results in identification of PNP pincer complexes of iridium as long-lived and chemoselective catalysts for dehydrogenative borylation of terminal alkynes
Lee, Chun-I; DeMott, Jessica C.; Pell, Christopher J.; Christopher, Alyson; Zhou, Jia; Bhuvanesh, Nattamai; Ozerov, Oleg V.; Chem. Sci. 6 (2015) 6572–; doi:10.1039/C5SC02161H

data_1529346
_publ_section_title
;
 Ligand survey results in identification of PNP pincer complexes of
 iridium as long-lived and chemoselective catalysts for dehydrogenative
 borylation of terminal alkynes
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6572
_journal_paper_doi               10.1039/C5SC02161H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C38 H64 B2 Ir N O4 P2'
_chemical_formula_weight         874.66
_chemical_name_systematic        (PNP)Ir(Bpin)2
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13257l
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-19 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.654(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.139(2)
_cell_length_b                   11.8769(19)
_cell_length_c                   23.409(4)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.183
_cell_volume                     4188.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48679
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.3182
_exptl_absorpt_correction_T_min  0.1777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: fluorobenzene, pentane'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+2.0572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                8064
_reflns_number_total             9675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02161h4.cif
_cod_data_source_block           oz417
_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/RSC/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 1529345--1529348.cif.
;
_cod_original_cell_volume        4188.4(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1529346