#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102050.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_4102050
loop_
_publ_author_name
'Yi-Jing Chen'
'Kazutaka Seki'
'Yasuhiro Yamashita'
'Shū Kobayashi'
_publ_section_title
;
 Catalytic Carbon-Carbon Bond-Forming Reactions of Aminoalkane Derivatives
 with Imines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3244
_journal_page_last               3245
_journal_paper_doi               10.1021/ja909909q
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C39 H31 N2 O P '
_chemical_formula_sum            'C39 H31 N2 O P'
_chemical_formula_weight         574.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.494(2)
_cell_angle_beta                 104.912(2)
_cell_angle_gamma                108.973(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1675(10)
_cell_length_b                   12.1446(11)
_cell_length_c                   13.0480(10)
_cell_measurement_reflns_used    10154
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1493.2(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14471
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             604.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.64
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.785
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     418
_refine_ls_number_reflns         10357
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                10302
_reflns_number_total             6676
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja909909q_si_002.cif
_cod_data_source_block           '_080604chen'
_cod_original_formula_sum        'C39 H31 N2 O P '
_cod_database_code               4102050
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P(1) P 0.71149(5) 0.90293(4) 0.10549(4) 0.01683(11) Uani 1.00 1 d . . .
O(1) O 0.58786(14) 0.84462(13) -0.00186(10) 0.0255(3) Uani 1.00 1 d . . .
N(1) N 0.67246(15) 0.77316(14) 0.38780(12) 0.0175(3) Uani 1.00 1 d . . .
N(2) N 0.70101(16) 0.85168(13) 0.21100(12) 0.0173(3) Uani 1.00 1 d . . .
C(1) C 0.48442(19) 0.65449(16) 0.14135(14) 0.0169(4) Uani 1.00 1 d . . .
C(2) C 0.4071(2) 0.72366(18) 0.14598(16) 0.0245(4) Uani 1.00 1 d . . .
C(3) C 0.2653(2) 0.6636(2) 0.10931(18) 0.0306(5) Uani 1.00 1 d . . .
C(4) C 0.1988(2) 0.5335(2) 0.06545(16) 0.0279(5) Uani 1.00 1 d . . .
C(5) C 0.2742(2) 0.46339(18) 0.05787(15) 0.0235(4) Uani 1.00 1 d . . .
C(6) C 0.4155(2) 0.52307(17) 0.09595(14) 0.0193(4) Uani 1.00 1 d . . .
C(7) C 0.64046(19) 0.71635(16) 0.18659(14) 0.0177(4) Uani 1.00 1 d . . .
C(8) C 0.69932(19) 0.69451(16) 0.29768(14) 0.0174(4) Uani 1.00 1 d . . .
C(9) C 0.85001(19) 0.72296(17) 0.32790(15) 0.0189(4) Uani 1.00 1 d . . .
C(10) C 0.8862(2) 0.63830(17) 0.26112(16) 0.0219(4) Uani 1.00 1 d . . .
C(11) C 1.0222(2) 0.66082(19) 0.28462(17) 0.0261(5) Uani 1.00 1 d . . .
C(12) C 1.1251(2) 0.7694(2) 0.37420(17) 0.0285(5) Uani 1.00 1 d . . .
C(13) C 1.0905(2) 0.85479(19) 0.44084(16) 0.0266(5) Uani 1.00 1 d . . .
C(14) C 0.9540(2) 0.83121(18) 0.41834(15) 0.0225(4) Uani 1.00 1 d . . .
C(15) C 0.66249(18) 0.74373(17) 0.47341(14) 0.0181(4) Uani 1.00 1 d . . .
C(16) C 0.67884(19) 0.64126(18) 0.51140(15) 0.0207(4) Uani 1.00 1 d . . .
C(17) C 0.7190(2) 0.54680(18) 0.46978(16) 0.0235(4) Uani 1.00 1 d . . .
C(18) C 0.7250(2) 0.4643(2) 0.52569(17) 0.0287(5) Uani 1.00 1 d . . .
C(19) C 0.6921(2) 0.4766(2) 0.62289(17) 0.0315(5) Uani 1.00 1 d . . .
C(20) C 0.6525(2) 0.5707(2) 0.66590(17) 0.0297(5) Uani 1.00 1 d . . .
C(21) C 0.6451(2) 0.65224(19) 0.61048(15) 0.0233(4) Uani 1.00 1 d . . .
C(22) C 0.6080(2) 0.75926(19) 0.63855(15) 0.0245(4) Uani 1.00 1 d . . .
C(23) C 0.5621(2) 0.8057(2) 0.72347(16) 0.0304(5) Uani 1.00 1 d . . .
C(24) C 0.5367(2) 0.9114(2) 0.72919(17) 0.0327(5) Uani 1.00 1 d . . .
C(25) C 0.5534(2) 0.9691(2) 0.65202(17) 0.0320(5) Uani 1.00 1 d . . .
C(26) C 0.5958(2) 0.92052(18) 0.56495(16) 0.0247(4) Uani 1.00 1 d . . .
C(27) C 0.62261(19) 0.81633(18) 0.55971(14) 0.0207(4) Uani 1.00 1 d . . .
C(28) C 0.8528(2) 0.88091(16) 0.07583(15) 0.0194(4) Uani 1.00 1 d . . .
C(29) C 0.9684(2) 0.89623(19) 0.16200(17) 0.0252(5) Uani 1.00 1 d . . .
C(30) C 1.0767(2) 0.8820(2) 0.1363(2) 0.0338(6) Uani 1.00 1 d . . .
C(31) C 1.0694(2) 0.8498(2) 0.0235(2) 0.0375(6) Uani 1.00 1 d . . .
C(32) C 0.9561(2) 0.83437(19) -0.06250(18) 0.0343(6) Uani 1.00 1 d . . .
C(33) C 0.8484(2) 0.85141(18) -0.03709(16) 0.0267(5) Uani 1.00 1 d . . .
C(34) C 0.76559(19) 1.07014(17) 0.17775(15) 0.0185(4) Uani 1.00 1 d . . .
C(35) C 0.8748(2) 1.14145(18) 0.28325(16) 0.0245(4) Uani 1.00 1 d . . .
C(36) C 0.9143(2) 1.27031(19) 0.33447(18) 0.0315(5) Uani 1.00 1 d . . .
C(37) C 0.8451(2) 1.32782(19) 0.27986(18) 0.0322(5) Uani 1.00 1 d . . .
C(38) C 0.7362(2) 1.25823(19) 0.17542(18) 0.0296(5) Uani 1.00 1 d . . .
C(39) C 0.6963(2) 1.12885(19) 0.12399(17) 0.0233(4) Uani 1.00 1 d . . .
H(1) H 0.4518 0.8131 0.1749 0.030 Uiso 1.00 1 c R . .
H(2) H 0.2138 0.7122 0.1146 0.041 Uiso 1.00 1 c R . .
H(3) H 0.1021 0.4925 0.0405 0.033 Uiso 1.00 1 c R . .
H(4) H 0.2290 0.3739 0.0264 0.028 Uiso 1.00 1 c R . .
H(5) H 0.4665 0.4740 0.0912 0.025 Uiso 1.00 1 c R . .
H(6) H 0.6679 0.6757 0.1300 0.022 Uiso 1.00 1 c R . .
H(7) H 0.6506 0.6087 0.2850 0.023 Uiso 1.00 1 c R . .
H(8) H 0.8166 0.5647 0.1984 0.028 Uiso 1.00 1 c R . .
H(9) H 1.0451 0.6013 0.2396 0.037 Uiso 1.00 1 c R . .
H(10) H 1.2185 0.7856 0.3897 0.039 Uiso 1.00 1 c R . .
H(11) H 1.1602 0.9294 0.5024 0.030 Uiso 1.00 1 c R . .
H(12) H 0.9313 0.8896 0.4649 0.028 Uiso 1.00 1 c R . .
H(13) H 0.7417 0.5386 0.4036 0.029 Uiso 1.00 1 c R . .
H(14) H 0.7514 0.3991 0.4970 0.035 Uiso 1.00 1 c R . .
H(15) H 0.6974 0.4206 0.6608 0.039 Uiso 1.00 1 c R . .
H(16) H 0.6304 0.5790 0.7324 0.036 Uiso 1.00 1 c R . .
H(17) H 0.5488 0.7659 0.7758 0.036 Uiso 1.00 1 c R . .
H(18) H 0.5069 0.9451 0.7872 0.039 Uiso 1.00 1 c R . .
H(19) H 0.5365 1.0419 0.6584 0.040 Uiso 1.00 1 c R . .
H(20) H 0.6061 0.9582 0.5108 0.031 Uiso 1.00 1 c R . .
H(21) H 0.9728 0.9169 0.2388 0.036 Uiso 1.00 1 c R . .
H(22) H 1.1559 0.8946 0.1957 0.052 Uiso 1.00 1 c R . .
H(23) H 1.1426 0.8378 0.0056 0.060 Uiso 1.00 1 c R . .
H(24) H 0.9516 0.8120 -0.1394 0.048 Uiso 1.00 1 c R . .
H(25) H 0.7716 0.8432 -0.0962 0.032 Uiso 1.00 1 c R . .
H(26) H 0.9222 1.1015 0.3197 0.029 Uiso 1.00 1 c R . .
H(27) H 0.9885 1.3189 0.4065 0.035 Uiso 1.00 1 c R . .
H(28) H 0.8727 1.4160 0.3147 0.041 Uiso 1.00 1 c R . .
H(29) H 0.6891 1.2985 0.1392 0.044 Uiso 1.00 1 c R . .
H(30) H 0.6219 1.0804 0.0521 0.032 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
