#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007784.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_7007784
loop_
_publ_author_name
'Fey, Natalie'
'Howell, James A. S.'
'Lovatt, Jonathan D.'
'Yates, Paul C.'
'Cunningham, Desmond'
'McArdle, Patrick'
'Gottlieb, Hugo E.'
'Coles, Simon J.'
_publ_section_title
;
 A molecular mechanics approach to mapping the conformational space of
 diaryl and triarylphosphines.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5464
_journal_page_last               5475
_journal_paper_doi               10.1039/b610123b
_journal_year                    2006
_chemical_formula_sum            'C24 H27 O P'
_chemical_formula_weight         362.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 101.973(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.398(2)
_cell_length_b                   8.274(2)
_cell_length_c                   17.451(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2033.7(7)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.688
_diffrn_measured_fraction_theta_max 0.688
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5244
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0795P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                2770
_reflns_number_total             4853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610123b.txt
_cod_data_source_block           jh66
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7007784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y-1/2, -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
P1 P 0.36195(3) 0.09234(6) 0.21861(2) 0.03867(17) Uani 1 1 d . . .
O1 O 0.27370(8) -0.00421(18) 0.20976(7) 0.0539(4) Uani 1 1 d . . .
H3 H 0.2365(17) 0.456(3) 0.0073(14) 0.074(7) Uiso 1 1 d . . .
H4 H 0.3582(17) 0.422(3) -0.0593(15) 0.088(8) Uiso 1 1 d . . .
H5 H 0.484(2) 0.247(4) -0.0070(16) 0.107(9) Uiso 1 1 d . . .
H6 H 0.4887(14) 0.117(3) 0.1126(11) 0.057(6) Uiso 1 1 d . . .
H7A H 0.169(3) 0.249(5) 0.144(2) 0.143(16) Uiso 1 1 d . . .
H7B H 0.161(2) 0.418(4) 0.1120(19) 0.115(11) Uiso 1 1 d . . .
H7C H 0.219(2) 0.341(4) 0.195(2) 0.124(11) Uiso 1 1 d . . .
H10 H 0.5659(16) -0.343(3) 0.1782(13) 0.068(7) Uiso 1 1 d . . .
H11 H 0.7015(16) -0.242(3) 0.2610(12) 0.068(7) Uiso 1 1 d . . .
H12 H 0.6943(17) -0.002(3) 0.3315(14) 0.084(8) Uiso 1 1 d . . .
H13 H 0.5527(13) 0.129(3) 0.3108(11) 0.051(6) Uiso 1 1 d . . .
H14A H 0.334(2) -0.265(4) 0.1647(17) 0.112(10) Uiso 1 1 d . . .
H14B H 0.415(2) -0.347(4) 0.1224(17) 0.105(10) Uiso 1 1 d . . .
H14C H 0.369(2) -0.175(4) 0.0993(17) 0.113(12) Uiso 1 1 d . . .
H17 H 0.3729(13) 0.342(3) 0.4785(12) 0.063(6) Uiso 1 1 d . . .
H18 H 0.4334(15) 0.575(3) 0.4437(14) 0.071(7) Uiso 1 1 d . . .
H19 H 0.4706(15) 0.603(3) 0.3207(12) 0.061(7) Uiso 1 1 d . . .
H20 H 0.4384(15) 0.395(3) 0.2279(12) 0.066(6) Uiso 1 1 d . . .
H22A H 0.1794(16) 0.169(3) 0.3863(13) 0.074(7) Uiso 1 1 d . . .
H22B H 0.1740(18) -0.013(3) 0.3881(14) 0.083(8) Uiso 1 1 d . . .
H22C H 0.1953(15) 0.069(3) 0.3098(15) 0.069(7) Uiso 1 1 d . . .
H23A H 0.3342(14) -0.169(3) 0.4137(12) 0.057(6) Uiso 1 1 d . . .
H23B H 0.4275(17) -0.081(3) 0.4093(12) 0.067(7) Uiso 1 1 d . . .
H23C H 0.3543(14) -0.107(3) 0.3324(14) 0.064(6) Uiso 1 1 d . . .
H24A H 0.2861(18) 0.182(4) 0.5131(15) 0.098(9) Uiso 1 1 d . . .
H24B H 0.3931(18) 0.085(3) 0.5223(13) 0.075(7) Uiso 1 1 d . . .
H24C H 0.3016(17) -0.020(4) 0.5114(15) 0.088(8) Uiso 1 1 d . . .
C1 C 0.36188(11) 0.2072(2) 0.12968(9) 0.0424(5) Uani 1 1 d . . .
C2 C 0.28572(12) 0.3093(3) 0.09788(10) 0.0491(5) Uani 1 1 d . . .
C3 C 0.28776(17) 0.3888(3) 0.02798(12) 0.0653(6) Uani 1 1 d . . .
C4 C 0.3587(2) 0.3672(4) -0.01122(14) 0.0793(8) Uani 1 1 d . . .
C5 C 0.43258(19) 0.2677(4) 0.01908(14) 0.0835(8) Uani 1 1 d . . .
C6 C 0.43497(14) 0.1882(3) 0.08948(11) 0.0600(6) Uani 1 1 d . . .
C7 C 0.2033(2) 0.3365(5) 0.13612(19) 0.0821(9) Uani 1 1 d . . .
C8 C 0.47090(12) -0.0266(2) 0.23372(9) 0.0430(5) Uani 1 1 d . . .
C9 C 0.47610(15) -0.1724(3) 0.19359(10) 0.0523(5) Uani 1 1 d . . .
C10 C 0.56318(18) -0.2504(3) 0.20502(14) 0.0658(7) Uani 1 1 d . . .
C11 C 0.64268(17) -0.1917(3) 0.25383(14) 0.0673(7) Uani 1 1 d . . .
C12 C 0.63815(15) -0.0499(4) 0.29454(13) 0.0648(7) Uani 1 1 d . . .
C13 C 0.55244(13) 0.0306(3) 0.28427(11) 0.0516(5) Uani 1 1 d . . .
C14 C 0.3921(2) -0.2448(4) 0.13922(18) 0.0774(8) Uani 1 1 d . . .
C15 C 0.38166(10) 0.2400(2) 0.29885(9) 0.0378(4) Uani 1 1 d . . .
C16 C 0.36184(10) 0.2209(2) 0.37513(9) 0.0379(4) Uani 1 1 d . . .
C17 C 0.38457(14) 0.3524(3) 0.42580(11) 0.0509(5) Uani 1 1 d . . .
C18 C 0.42416(15) 0.4935(3) 0.40618(12) 0.0564(6) Uani 1 1 d . . .
C19 C 0.44379(16) 0.5097(3) 0.33323(12) 0.0576(6) Uani 1 1 d . . .
C20 C 0.42298(14) 0.3843(3) 0.28089(11) 0.0498(5) Uani 1 1 d . . .
C21 C 0.31472(12) 0.0731(2) 0.40493(10) 0.0446(5) Uani 1 1 d . . .
C22 C 0.20868(14) 0.0734(4) 0.36784(15) 0.0591(6) Uani 1 1 d . . .
C23 C 0.36029(16) -0.0851(3) 0.38837(14) 0.0553(6) Uani 1 1 d . . .
C24 C 0.3237(2) 0.0793(4) 0.49470(13) 0.0683(7) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C1 110.13(8) . . ?
O1 P1 C8 114.66(9) . . ?
C1 P1 C8 104.69(8) . . ?
O1 P1 C15 115.59(7) . . ?
C1 P1 C15 105.99(9) . . ?
C8 P1 C15 104.88(8) . . ?
C6 C1 C2 118.67(17) . . ?
C6 C1 P1 120.32(15) . . ?
C2 C1 P1 120.90(13) . . ?
C3 C2 C1 118.31(18) . . ?
C3 C2 C7 118.9(2) . . ?
C1 C2 C7 122.8(2) . . ?
C4 C3 C2 122.4(2) . . ?
C3 C4 C5 119.6(2) . . ?
C4 C5 C6 120.3(2) . . ?
C5 C6 C1 120.7(2) . . ?
C13 C8 C9 118.77(18) . . ?
C13 C8 P1 119.55(15) . . ?
C9 C8 P1 121.64(14) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 C14 119.5(2) . . ?
C8 C9 C14 122.6(2) . . ?
C11 C10 C9 122.7(3) . . ?
C10 C11 C12 120.0(2) . . ?
C11 C12 C13 118.7(2) . . ?
C12 C13 C8 122.0(2) . . ?
C20 C15 C16 118.71(16) . . ?
C20 C15 P1 113.77(12) . . ?
C16 C15 P1 127.50(14) . . ?
C17 C16 C15 115.99(17) . . ?
C17 C16 C21 117.79(15) . . ?
C15 C16 C21 126.18(16) . . ?
C18 C17 C16 123.98(18) . . ?
C19 C18 C17 119.5(2) . . ?
C18 C19 C20 119.1(2) . . ?
C19 C20 C15 122.70(18) . . ?
C23 C21 C22 110.71(19) . . ?
C23 C21 C16 112.47(15) . . ?
C22 C21 C16 109.06(17) . . ?
C23 C21 C24 105.84(19) . . ?
C22 C21 C24 107.17(17) . . ?
C16 C21 C24 111.44(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4816(13) . ?
P1 C1 1.8198(18) . ?
P1 C8 1.8242(18) . ?
P1 C15 1.8357(18) . ?
C1 C6 1.389(2) . ?
C1 C2 1.404(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.494(3) . ?
C3 C4 1.354(3) . ?
C4 C5 1.362(4) . ?
C5 C6 1.387(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.405(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.499(3) . ?
C10 C11 1.366(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.381(3) . ?
C15 C20 1.398(3) . ?
C15 C16 1.427(2) . ?
C16 C17 1.397(3) . ?
C16 C21 1.540(3) . ?
C17 C18 1.373(3) . ?
C18 C19 1.367(3) . ?
C19 C20 1.374(3) . ?
C21 C23 1.519(3) . ?
C21 C22 1.530(3) . ?
C21 C24 1.546(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143205
