Synthesis, Structures of Benzoxazolyl Iridium(III) Complexes, and Applications on C‒C and C‒N Bond Formation Reactions under Solvent-Free Conditions: Catalytic Activity Enhanced by Noncoordinating Anion without Silver Effect
Wang, Dawei; Zhao, Keyan; Xu, Chongying; Miao, Hongyan; Ding, Yuqiang; ACS Catalysis 4 (2014) 3910–; doi:10.1021/cs5009909

data_4512106
_publ_section_title
;
 Synthesis, Structures of Benzoxazolyl Iridium(III) Complexes, and
 Applications on C--C and C--N Bond Formation Reactions under Solvent-Free
 Conditions: Catalytic Activity Enhanced by Noncoordinating Anion without
 Silver Effect
;
_journal_issue                   11
_journal_name_full               'ACS Catalysis'
_journal_page_first              3910
_journal_paper_doi               10.1021/cs5009909
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C38 H43 Cl Ir N2 O2 P'
_chemical_formula_weight         818.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_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                 103.348(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2237(10)
_cell_length_b                   23.848(3)
_cell_length_c                   16.3363(17)
_cell_measurement_temperature    296(2)
_cell_volume                     3496.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19779
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
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_exptl_absorpt_coefficient_mu    3.976
_exptl_absorpt_correction_T_max  0.5347
_exptl_absorpt_correction_T_min  0.4750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.863
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6500
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_refine_ls_R_factor_all          0.0834
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+13.5877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                4563
_reflns_number_total             6500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5009909_si_002.cif
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512105--4512106.cif.
;
_cod_original_cell_volume        3496.4(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4512106