#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:35:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180228 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/14/7111412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111412
loop_
_publ_author_name
'Boer�, Ren� T.'
'Cole, Marcus L.'
'Junk, Peter C.'
'Masuda, Jason D.'
'Wolmersh�user, Gotthelf'
_publ_section_title
;
 An N,P-disubstituted-2-aminophosphaalkene and lithium and potassium
 complexes of the deprotonated ?phosphaamidinate? anion
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2564
_journal_page_last               2565
_journal_paper_doi               10.1039/b408994d
_journal_year                    2004
_chemical_formula_sum            'C32 H42 N P'
_chemical_formula_weight         471.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 117.179(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2910(17)
_cell_length_b                   10.0442(5)
_cell_length_c                   18.1511(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2966.5(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24466
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2743
_reflns_number_total             5528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408994dsup1.cif
_cod_data_source_block           Cmpd_Cmpd#2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2966.5(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
P1 P 0.76467(5) 0.45092(7) 0.11693(4) 0.0676(2) Uani 1 1 d .
N1 N 0.74929(11) 0.31320(17) 0.23769(9) 0.0574(5) Uani 1 1 d .
H1 H 0.7665 0.3867 0.2644 0.069 Uiso 1 1 calc R
C1 C 0.74645(13) 0.3129(2) 0.16110(11) 0.0524(5) Uani 1 1 d .
C2 C 0.73512(13) 0.1854(2) 0.11538(12) 0.0538(5) Uani 1 1 d .
C3 C 0.77297(14) 0.0687(2) 0.15456(14) 0.0618(6) Uani 1 1 d .
H3 H 0.8014 0.0661 0.2121 0.074 Uiso 1 1 calc R
C4 C 0.76915(16) -0.0445(3) 0.10946(15) 0.0730(6) Uani 1 1 d .
H4 H 0.7947 -0.1220 0.1374 0.088 Uiso 1 1 calc R
C5 C 0.72829(17) -0.0453(3) 0.02402(17) 0.0759(7) Uani 1 1 d .
C6 C 0.7290(2) -0.1668(3) -0.0250(2) 0.1147(12) Uani 1 1 d .
H6A H 0.6800 -0.1679 -0.0771 0.172 Uiso 1 1 calc R
H6B H 0.7310 -0.2458 0.0056 0.172 Uiso 1 1 calc R
H6C H 0.7763 -0.1639 -0.0348 0.172 Uiso 1 1 calc R
C7 C 0.68806(18) 0.0701(3) -0.01512(15) 0.0832(8) Uani 1 1 d .
H7 H 0.6586 0.0715 -0.0726 0.100 Uiso 1 1 calc R
C8 C 0.69063(15) 0.1842(3) 0.02934(13) 0.0708(7) Uani 1 1 d .
H8 H 0.6625 0.2602 0.0015 0.085 Uiso 1 1 calc R
C9 C 0.72882(14) 0.2135(2) 0.28146(11) 0.0540(5) Uani 1 1 d .
C10 C 0.65080(15) 0.1555(2) 0.24755(12) 0.0597(6) Uani 1 1 d .
C11 C 0.58122(15) 0.1951(3) 0.16439(14) 0.0712(6) Uani 1 1 d .
H11 H 0.6043 0.2554 0.1379 0.085 Uiso 1 1 calc R
C12 C 0.5159(2) 0.2731(4) 0.1769(2) 0.1159(12) Uani 1 1 d .
H12A H 0.4893 0.2151 0.1994 0.174 Uiso 1 1 calc R
H12B H 0.4758 0.3076 0.1247 0.174 Uiso 1 1 calc R
H12C H 0.5414 0.3454 0.2146 0.174 Uiso 1 1 calc R
C13 C 0.5447(2) 0.0761(3) 0.10652(19) 0.1136(11) Uani 1 1 d .
H13A H 0.5875 0.0304 0.1001 0.170 Uiso 1 1 calc R
H13B H 0.5040 0.1068 0.0535 0.170 Uiso 1 1 calc R
H13C H 0.5197 0.0164 0.1297 0.170 Uiso 1 1 calc R
C14 C 0.63557(17) 0.0629(3) 0.29620(16) 0.0759(7) Uani 1 1 d .
H14 H 0.5849 0.0201 0.2744 0.091 Uiso 1 1 calc R
C15 C 0.6932(2) 0.0333(3) 0.37514(16) 0.0846(8) Uani 1 1 d .
H15 H 0.6811 -0.0277 0.4066 0.102 Uiso 1 1 calc R
C16 C 0.7682(2) 0.0930(3) 0.40761(14) 0.0788(8) Uani 1 1 d .
H16 H 0.8066 0.0725 0.4615 0.095 Uiso 1 1 calc R
C17 C 0.78900(15) 0.1841(2) 0.36224(12) 0.0621(6) Uani 1 1 d .
C18 C 0.87198(17) 0.2524(3) 0.39896(14) 0.0794(7) Uani 1 1 d .
H18 H 0.8852 0.2706 0.3533 0.095 Uiso 1 1 calc R
C19 C 0.8675(2) 0.3878(4) 0.43707(19) 0.1133(11) Uani 1 1 d .
H19A H 0.8210 0.4371 0.3980 0.170 Uiso 1 1 calc R
H19B H 0.9169 0.4374 0.4504 0.170 Uiso 1 1 calc R
H19C H 0.8619 0.3732 0.4865 0.170 Uiso 1 1 calc R
C20 C 0.9415(2) 0.1675(5) 0.4621(2) 0.1355(15) Uani 1 1 d .
H20A H 0.9338 0.1563 0.5106 0.203 Uiso 1 1 calc R
H20B H 0.9931 0.2108 0.4770 0.203 Uiso 1 1 calc R
H20C H 0.9414 0.0819 0.4385 0.203 Uiso 1 1 calc R
C21 C 0.78509(17) 0.5786(2) 0.19721(13) 0.0642(6) Uani 1 1 d .
C22 C 0.72081(18) 0.6445(3) 0.20406(15) 0.0729(7) Uani 1 1 d .
C23 C 0.63195(19) 0.6072(3) 0.15071(18) 0.0890(8) Uani 1 1 d .
H23 H 0.6308 0.5114 0.1398 0.107 Uiso 1 1 calc R
C24 C 0.5961(2) 0.6777(4) 0.0661(2) 0.1452(16) Uani 1 1 d .
H24A H 0.5980 0.7723 0.0742 0.218 Uiso 1 1 calc R
H24B H 0.5401 0.6502 0.0334 0.218 Uiso 1 1 calc R
H24C H 0.6278 0.6544 0.0379 0.218 Uiso 1 1 calc R
C25 C 0.5750(3) 0.6307(5) 0.1895(3) 0.1709(19) Uani 1 1 d .
H25A H 0.5973 0.5887 0.2429 0.256 Uiso 1 1 calc R
H25B H 0.5219 0.5937 0.1545 0.256 Uiso 1 1 calc R
H25C H 0.5697 0.7246 0.1957 0.256 Uiso 1 1 calc R
C26 C 0.7405(3) 0.7485(3) 0.2610(2) 0.0990(10) Uani 1 1 d .
H26 H 0.6985 0.7929 0.2661 0.119 Uiso 1 1 calc R
C27 C 0.8194(3) 0.7861(3) 0.3089(2) 0.1163(13) Uani 1 1 d .
H27 H 0.8306 0.8558 0.3463 0.140 Uiso 1 1 calc R
C28 C 0.8825(3) 0.7229(3) 0.30299(18) 0.1058(10) Uani 1 1 d .
H28 H 0.9362 0.7502 0.3362 0.127 Uiso 1 1 calc R
C29 C 0.86740(19) 0.6174(3) 0.24758(15) 0.0782(7) Uani 1 1 d .
C30 C 0.9390(2) 0.5465(4) 0.2436(2) 0.1069(10) Uani 1 1 d .
H30 H 0.9182 0.4593 0.2185 0.128 Uiso 1 1 calc R
C31 C 0.9652(4) 0.6162(6) 0.1871(4) 0.219(3) Uani 1 1 d .
H31A H 0.9188 0.6268 0.1336 0.328 Uiso 1 1 calc R
H31B H 1.0068 0.5647 0.1818 0.328 Uiso 1 1 calc R
H31C H 0.9870 0.7022 0.2095 0.328 Uiso 1 1 calc R
C32 C 1.0106(3) 0.5192(5) 0.3281(3) 0.1719(19) Uani 1 1 d .
H32A H 1.0496 0.4622 0.3220 0.258 Uiso 1 1 calc R
H32B H 0.9907 0.4764 0.3627 0.258 Uiso 1 1 calc R
H32C H 1.0367 0.6017 0.3530 0.258 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 P1 C21 101.86(9)
C1 N1 C9 131.69(18)
N1 C1 C2 120.02(17)
N1 C1 P1 123.37(16)
C2 C1 P1 116.34(13)
C3 C2 C8 117.9(2)
C3 C2 C1 122.25(18)
C8 C2 C1 119.6(2)
C4 C3 C2 121.0(2)
C5 C4 C3 121.6(2)
C4 C5 C7 117.4(2)
C4 C5 C6 121.3(3)
C7 C5 C6 121.3(3)
C5 C7 C8 121.6(2)
C7 C8 C2 120.4(2)
C10 C9 C17 121.85(19)
C10 C9 N1 121.40(18)
C17 C9 N1 116.6(2)
C14 C10 C9 117.3(2)
C14 C10 C11 119.0(2)
C9 C10 C11 123.57(19)
C10 C11 C13 112.5(2)
C10 C11 C12 110.1(2)
C13 C11 C12 112.1(3)
C15 C14 C10 121.8(3)
C16 C15 C14 120.0(2)
C15 C16 C17 121.8(2)
C16 C17 C9 117.3(2)
C16 C17 C18 121.7(2)
C9 C17 C18 120.9(2)
C17 C18 C20 113.7(3)
C17 C18 C19 110.4(2)
C20 C18 C19 110.6(3)
C22 C21 C29 120.0(2)
C22 C21 P1 121.5(2)
C29 C21 P1 118.29(18)
C26 C22 C21 118.4(3)
C26 C22 C23 119.9(3)
C21 C22 C23 121.7(2)
C22 C23 C25 115.4(3)
C22 C23 C24 111.6(2)
C25 C23 C24 108.7(3)
C27 C26 C22 121.5(3)
C26 C27 C28 120.7(3)
C27 C28 C29 120.9(3)
C28 C29 C21 118.4(3)
C28 C29 C30 119.8(3)
C21 C29 C30 121.7(2)
C31 C30 C32 112.4(4)
C31 C30 C29 111.6(3)
C32 C30 C29 113.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 C1 1.709(2)
P1 C21 1.846(2)
N1 C1 1.367(2)
N1 C9 1.430(3)
C1 C2 1.488(3)
C2 C3 1.382(3)
C2 C8 1.393(3)
C3 C4 1.384(3)
C4 C5 1.380(3)
C5 C7 1.383(4)
C5 C6 1.515(4)
C7 C8 1.390(3)
C9 C10 1.397(3)
C9 C17 1.405(3)
C10 C14 1.396(3)
C10 C11 1.517(3)
C11 C13 1.529(4)
C11 C12 1.531(4)
C14 C15 1.369(4)
C15 C16 1.360(4)
C16 C17 1.396(3)
C17 C18 1.515(4)
C18 C20 1.525(4)
C18 C19 1.545(4)
C21 C22 1.404(3)
C21 C29 1.413(4)
C22 C26 1.396(4)
C22 C23 1.511(4)
C23 C25 1.519(4)
C23 C24 1.540(4)
C26 C27 1.355(5)
C27 C28 1.364(5)
C28 C29 1.399(4)
C29 C30 1.522(4)
C30 C31 1.490(5)
C30 C32 1.519(5)
