Rhodium(III)-Catalyzed Selective Monoarylation of β or γ C(sp(3))-H Bonds Assisted by a Trimethylpyrazole Group.
Yuan, Chunchen; Tu, Guangliang; Zhao, Yingsheng; Organic letters  (2016) –; doi:10.1021/acs.orglett.6b03522

data_1544959
_publ_section_title
;
 Rhodium(III)-Catalyzed Selective Monoarylation of \b or \g C(sp(3))-H
 Bonds Assisted by a Trimethylpyrazole Group.
;
_journal_name_full               'Organic letters'
_journal_paper_doi               10.1021/acs.orglett.6b03522
_journal_year                    2016
_chemical_formula_moiety         'C22 H33 Cl2 F6 O2 Rh2 Sb'
_chemical_formula_sum            'C22 H33 Cl2 F6 O2 Rh2 Sb'
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;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_formula_units_Z            2
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5145
_cell_measurement_theta_min      2.5625
_cell_volume                     1458.25(17)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  graphite
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_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
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_exptl_transmission_factor_min   0.4532
_refine_diff_density_max         0.643
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_refine_ls_R_factor_all          0.0376
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_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^)+(0.0493P)^2^+1.0249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5883
_reflns_number_total             6726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b03522_si_002.cif
_cod_data_source_block           a
_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/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               1544959
_shelxl_version_number           2014-3
_shelx_res_checksum              58656
_shelx_hkl_checksum              44394