Synthesis of Pincer Iridium Complexes Bearing a Boron Atom andiPr-Substituted Phosphorus Atoms: Application to Catalytic Transfer Dehydrogenation of Alkanes
Tanoue, Keita; Yamashita, Makoto; Organometallics 34 (2015) 4011–; doi:10.1021/acs.organomet.5b00376

data_4086209
_publ_section_title
;
 Synthesis of Pincer Iridium Complexes Bearing a Boron Atom
 andiPr-Substituted Phosphorus Atoms: Application to Catalytic Transfer
 Dehydrogenation of Alkanes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4011
_journal_paper_doi               10.1021/acs.organomet.5b00376
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C20 H37 B Cl Ir N2 P2'
_chemical_formula_sum            'C20 H37 B Cl Ir N2 P2'
_chemical_formula_weight         605.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
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_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
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_diffrn_radiation_source         'rotating-anode X-ray tube'
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34454
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    5.642
_exptl_absorpt_correction_T_max  0.7041
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             2400
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_refine_diff_density_max         1.457
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+12.4167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4376
_reflns_number_total             4820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00376_si_002.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 4086208--4086211.cif.
;
_cod_original_cell_volume        4948.1(16)
_cod_database_code               4086209
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.728
_shelxl_version_number           2014-3
_shelx_res_checksum              21365
_shelx_hkl_checksum              10312