#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/56/4105632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4105632
loop_
_publ_author_name
'Kai Sun'
'Yan Li'
'Tao Xiong'
'Jingping Zhang'
'Qian Zhang'
_publ_section_title
;
 Palladium-Catalyzed C-H Aminations of Anilides with
 N-Fluorobenzenesulfonimide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1694
_journal_page_last               1697
_journal_paper_doi               10.1021/ja1101695
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C2.94 H3.29 N0.24 O0.71 S0.24'
_chemical_formula_weight         60.780
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             10-11-02
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             10-11-02
_cell_angle_alpha                109.146(4)
_cell_angle_beta                 92.134(4)
_cell_angle_gamma                110.320(5)
_cell_formula_units_Z            17
_cell_length_a                   10.0399(6)
_cell_length_b                   10.9768(5)
_cell_length_c                   13.4457(6)
_cell_volume                     1293.47(13)
_refine_ls_R_factor_all          0.108
_cod_data_source_file            ja1101695_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        1293.5(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4105632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
C1 C 0.7816(3) 0.1421(2) 0.2466(2) 1.000 2 i d Uani 0.0453(6)
C2 C 0.8359(3) 0.1589(3) 0.3478(2) 1.000 2 i d Uani 0.0641(7)
H2 H 0.9064 0.2433 0.3921 1.000 2 i calc Uiso 0.07700
C3 C 0.7842(4) 0.0487(4) 0.3826(3) 1.000 2 i d Uani 0.0833(9)
H3 H 0.8205 0.0577 0.4504 1.000 2 i calc Uiso 0.10000
C4 C 0.6790(4) -0.0743(4) 0.3164(3) 1.000 2 i d Uani 0.0902(10)
H4 H 0.6443 -0.1486 0.3397 1.000 2 i calc Uiso 0.10800
C5 C 0.6249(3) -0.0891(3) 0.2173(3) 1.000 2 i d Uani 0.0776(8)
H5 H 0.5525 -0.1728 0.1740 1.000 2 i calc Uiso 0.09300
C6 C 0.6765(3) 0.0190(2) 0.1804(2) 1.000 2 i d Uani 0.0599(7)
H6 H 0.6409 0.0086 0.1120 1.000 2 i calc Uiso 0.07200
C7 C 0.6788(2) 0.4385(2) 0.0552(2) 1.000 2 i d Uani 0.0468(6)
C8 C 0.7517(3) 0.3954(3) -0.0249(2) 1.000 2 i d Uani 0.0751(8)
H8 H 0.7589 0.3089 -0.0424 1.000 2 i calc Uiso 0.09000
C9 C 0.8140(4) 0.4817(4) -0.0792(2) 1.000 2 i d Uani 0.094(1)
H9 H 0.8655 0.4542 -0.1324 1.000 2 i calc Uiso 0.11300
C10 C 0.8007(3) 0.6073(3) -0.0551(3) 1.000 2 i d Uani 0.0828(9)
H10 H 0.8423 0.6647 -0.0926 1.000 2 i calc Uiso 0.09900
C11 C 0.7280(3) 0.6484(3) 0.0221(2) 1.000 2 i d Uani 0.0715(8)
H11 H 0.7185 0.7336 0.0369 1.000 2 i calc Uiso 0.08600
C12 C 0.6666(3) 0.5660(2) 0.0806(2) 1.000 2 i d Uani 0.0565(7)
H12 H 0.6185 0.5961 0.1354 1.000 2 i calc Uiso 0.06800
C13 C 0.7578(2) 0.4706(2) 0.3231(2) 1.000 2 i d Uani 0.0418(5)
C14 C 0.6923(2) 0.4333(2) 0.4028(2) 1.000 2 i d Uani 0.0462(6)
H14 H 0.6378 0.3404 0.3910 1.000 2 i calc Uiso 0.05500
C15 C 0.7087(2) 0.5359(2) 0.5002(2) 1.000 2 i d Uani 0.0463(6)
C16 C 0.7874(3) 0.6757(2) 0.5164(2) 1.000 2 i d Uani 0.0462(6)
C17 C 0.8525(3) 0.7106(2) 0.4361(2) 1.000 2 i d Uani 0.0500(6)
H17 H 0.9059 0.8035 0.4470 1.000 2 i calc Uiso 0.06000
C18 C 0.8381(3) 0.6064(2) 0.3385(2) 1.000 2 i d Uani 0.0486(6)
H18 H 0.8829 0.6291 0.2841 1.000 2 i calc Uiso 0.05800
C19 C 0.5806(3) 0.3778(3) 0.5860(2) 1.000 2 i d Uani 0.0772(9)
H19A H 0.5196 0.3180 0.5172 1.000 2 i calc Uiso 0.09300
H19B H 0.5195 0.3797 0.6402 1.000 2 i calc Uiso 0.09300
C20 C 0.6835(5) 0.3196(4) 0.6064(3) 1.000 2 i d Uani 0.1207(13)
H20A H 0.6327 0.2271 0.6055 1.000 2 i calc Uiso 0.18100
H20B H 0.7427 0.3772 0.6751 1.000 2 i calc Uiso 0.18100
H20C H 0.7431 0.3158 0.5522 1.000 2 i calc Uiso 0.18100
C21 C 0.8310(3) 0.9116(2) 0.6486(2) 1.000 2 i d Uani 0.0520(6)
C22 C 0.8241(3) 0.9885(2) 0.7648(2) 1.000 2 i d Uani 0.0499(6)
C23 C 0.6706(3) 0.9796(3) 0.7707(3) 1.000 2 i d Uani 0.1037(11)
H23A H 0.6074 0.8840 0.7522 1.000 2 i calc Uiso 0.15600
H23B H 0.6422 1.0165 0.7216 1.000 2 i calc Uiso 0.15600
H23C H 0.6651 1.0328 0.8420 1.000 2 i calc Uiso 0.15600
C24 C 0.8660(5) 0.9280(3) 0.8414(2) 1.000 2 i d Uani 0.1185(14)
H24A H 0.8023 0.8322 0.8214 1.000 2 i calc Uiso 0.17800
H24B H 0.8590 0.9798 0.9126 1.000 2 i calc Uiso 0.17800
H24C H 0.9633 0.9336 0.8387 1.000 2 i calc Uiso 0.17800
C25 C 0.9216(4) 1.1389(3) 0.7953(2) 1.000 2 i d Uani 0.1163(13)
H25A H 0.9189 1.1896 0.8680 1.000 2 i calc Uiso 0.17400
H25B H 0.8898 1.1777 0.7491 1.000 2 i calc Uiso 0.17400
H25C H 1.0184 1.1455 0.7883 1.000 2 i calc Uiso 0.17400
N1 N 0.7369(2) 0.3617(2) 0.2196(1) 1.000 2 i d Uani 0.0448(5)
N2 N 0.7963(2) 0.7729(2) 0.6187(1) 1.000 2 i d Uani 0.0552(5)
H2' H 0.7682 0.7380 0.6581 1.000 2 i d Uiso 0.08300
O1 O 0.5025(2) 0.3799(2) 0.1844(1) 1.000 2 i d Uani 0.0621(5)
O2 O 0.5554(2) 0.1893(2) 0.0569(1) 1.000 2 i d Uani 0.0670(5)
O3 O 0.8489(2) 0.2232(2) 0.0879(1) 1.000 2 i d Uani 0.0670(5)
O4 O 0.9850(2) 0.3776(2) 0.2686(1) 1.000 2 i d Uani 0.0655(5)
O5 O 0.6486(2) 0.5148(2) 0.5859(1) 1.000 2 i d Uani 0.0677(5)
O6 O 0.8676(3) 0.9721(2) 0.5875(1) 1.000 2 i d Uani 0.1006(8)
S1 S 0.6011(1) 0.3306(1) 0.1259(0) 1.000 2 i d Uani 0.04881(18)
S2 S 0.8532(1) 0.2798(1) 0.2002(0) 1.000 2 i d Uani 0.04914(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 1.200
H 1.200
N 1.200
O 1.200
S 1.200
