Rhodium-Catalyzed Direct ortho C-N Bond Formation of Aromatic Azo Compounds with Azides.
Wang, Hao; Yu, Yang; Hong, Xiaohu; Tan, Qitao; Xu, Bin; The Journal of organic chemistry 79 (2014) 3279–3288; doi:10.1021/jo500412w

data_4029251
_publ_section_title
;
 Rhodium-Catalyzed Direct ortho C-N Bond Formation of Aromatic Azo
 Compounds with Azides.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3279
_journal_page_last               3288
_journal_paper_doi               10.1021/jo500412w
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C21 H18 F3 N3 O2 S'
_chemical_formula_weight         433.44
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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                102.898(3)
_cell_angle_beta                 115.514(3)
_cell_angle_gamma                103.025(3)
_cell_formula_units_Z            2
_cell_length_a                   10.552(3)
_cell_length_b                   11.010(3)
_cell_length_c                   11.195(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1065.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_number            6745
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.21
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.875
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_refine_ls_number_reflns         4754
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_refine_ls_R_factor_all          0.1072
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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
'calc w=1/[\s^2^(Fo^2^)+(0.1385P)^2^+0.4500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2577
_reflns_number_gt                3197
_reflns_number_total             4754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500412w_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029251.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4029251