#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000640
loop_
_publ_author_name
'Morooka, M.'
'Hashimoto, T.'
'Maeta, H.'
'Matsumoto, T.'
'Suzuki, K.'
'Ohba, S.'
_publ_contact_author
; Dr. Shigeru Ohba
  Department of Chemistry
  Faculty of Science and Technology
  Keio University
  Hiyoshi 3-14-1, Kohoku-ku
  Yokohama, 223
  Japan
;
_publ_section_title
;
 trans-1,3-Bis(diphenylphosphinoyl)cyclohexane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1710
_journal_page_last               1712
_journal_paper_doi               10.1107/S010827019200605X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C30 H30 O2 P2'
_chemical_formula_structural     '((C6 H5)2 O P)2 C6 H10'
_chemical_formula_sum            'C30 H30 O2 P2'
_chemical_formula_weight         484.5
_chemical_name_systematic        trans-1,3-bis(diphenylphosphinoyl)cyclohexane
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                106.190(10)
_cell_angle_beta                 96.380(10)
_cell_angle_gamma                96.000(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4760(10)
_cell_length_b                   13.1770(10)
_cell_length_c                   9.2670(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1323.9(2)
_computing_molecular_graphics    'Xtal3.0 ORTEP (Hall & Stewart, 1990)'
_computing_publication_material
'Xtal3.0 BONDLA, CIFIO (Hall & Stewart, 1990)'
_computing_structure_refinement  'Xtal3.0 CRYLSQ (Hall & Stewart, 1990)'
_computing_structure_solution
'Xtal3.0 SIMPEL, GENTAN (Hall & Stewart, 1990)'
_diffrn_ambient_temperature      299.0(10)
_diffrn_measurement_device       'Rigaku AFC-5 four-circle diffractometer'
_diffrn_measurement_method       'θ--2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6361
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         .241
_refine_diff_density_min         -.296
_refine_ls_goodness_of_fit_obs   2.787
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     427
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.115
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc, w=1/\s'
_refine_ls_wR_factor_obs         .037
_reflns_number_observed          3866
_reflns_number_total             6059
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1010.cif
_cod_data_source_block           phos
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2000640
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
P1 .12729(6) .25541(5) .31258(8) .0376(3) Uani ? ? ? 1.00000
P2 .30505(6) .64368(5) .46583(8) .0386(3) Uani ? ? ? 1.00000
O1 -.0029(2) .21980(10) .2794(2) .0495(9) Uani ? ? ? 1.00000
O2 .3919(2) .58840(10) .3759(2) .0500(10) Uani ? ? ? 1.00000
C1 .1697(2) .3870(2) .2926(3) .0360(10) Uani ? ? ? 1.00000
C2 .1244(3) .4719(2) .4146(3) .0380(10) Uani ? ? ? 1.00000
C3 .1501(2) .5849(2) .4006(3) .0390(10) Uani ? ? ? 1.00000
C4 .1077(3) .5877(3) .2377(4) .053(2) Uani ? ? ? 1.00000
C5 .1519(3) .5016(3) .1176(4) .056(2) Uani ? ? ? 1.00000
C6 .1195(3) .3910(2) .1343(3) .050(2) Uani ? ? ? 1.00000
C7 .2069(2) .1659(2) .1878(3) .0410(10) Uani ? ? ? 1.00000
C8 .3276(3) .1850(3) .1870(4) .059(2) Uani ? ? ? 1.00000
C9 .3825(4) .1142(3) .0874(5) .077(2) Uani ? ? ? 1.00000
C10 .3192(4) .0245(3) -.0123(5) .086(3) Uani ? ? ? 1.00000
C11 .2013(4) .0041(4) -.0136(5) .110(3) Uani ? ? ? 1.00000
C12 .1447(3) .0755(3) .0858(4) .083(2) Uani ? ? ? 1.00000
C13 .1861(2) .2610(2) .5045(3) .0400(10) Uani ? ? ? 1.00000
C14 .1157(3) .2116(2) .5844(4) .057(2) Uani ? ? ? 1.00000
C15 .1587(5) .2129(3) .7314(4) .075(2) Uani ? ? ? 1.00000
C16 .2704(4) .2618(3) .7962(5) .077(2) Uani ? ? ? 1.00000
C17 .3408(4) .3128(3) .7210(4) .073(2) Uani ? ? ? 1.00000
C18 .2986(3) .3114(3) .5740(4) .058(2) Uani ? ? ? 1.00000
C19 .3326(2) .6451(2) .6623(3) .0390(10) Uani ? ? ? 1.00000
C20 .4285(3) .5969(2) .7041(4) .049(2) Uani ? ? ? 1.00000
C21 .4550(3) .5954(3) .8532(4) .063(2) Uani ? ? ? 1.00000
C22 .3876(3) .6392(3) .9585(4) .070(2) Uani ? ? ? 1.00000
C23 .2907(3) .6863(3) .9195(4) .070(2) Uani ? ? ? 1.00000
C24 .2639(3) .6880(3) .7706(4) .057(2) Uani ? ? ? 1.00000
C25 .3076(3) .7804(2) .4618(3) .0430(10) Uani ? ? ? 1.00000
C26 .2322(3) .8467(3) .5301(4) .070(2) Uani ? ? ? 1.00000
C27 .2341(4) .9490(3) .5156(6) .094(3) Uani ? ? ? 1.00000
C28 .3107(5) .9829(4) .4305(6) .104(3) Uani ? ? ? 1.00000
C29 .3858(5) .9189(4) .3620(5) .100(3) Uani ? ? ? 1.00000
C30 .3861(4) .8174(3) .3788(4) .072(2) Uani ? ? ? 1.00000
H1 .257(2) .401(2) .307(2) .024(6) Uiso ? ? ? 1.00000
H2 .037(2) .450(2) .403(3) .051(8) Uiso ? ? ? 1.00000
H3 .153(2) .471(2) .517(3) .040(7) Uiso ? ? ? 1.00000
H4 .105(2) .629(2) .466(3) .041(7) Uiso ? ? ? 1.00000
H5 .130(2) .660(2) .227(3) .058(9) Uiso ? ? ? 1.00000
H6 .015(2) .574(2) .222(3) .065(9) Uiso ? ? ? 1.00000
H7 .127(2) .504(2) .012(3) .051(8) Uiso ? ? ? 1.00000
H8 .243(2) .515(2) .118(3) .055(9) Uiso ? ? ? 1.00000
H9 .146(2) .335(2) .059(3) .041(7) Uiso ? ? ? 1.00000
H10 .031(2) .373(2) .121(2) .039(7) Uiso ? ? ? 1.00000
H11 .370(2) .242(2) .256(3) .070(10) Uiso ? ? ? 1.00000
H12 .465(3) .134(2) .089(3) .090(10) Uiso ? ? ? 1.00000
H13 .353(3) -.026(3) -.090(4) .110(10) Uiso ? ? ? 1.00000
H14 .159(4) -.060(3) -.073(4) .14(2) Uiso ? ? ? 1.00000
H15 .063(3) .062(3) .092(4) .120(10) Uiso ? ? ? 1.00000
H16 .041(2) .178(2) .537(3) .035(8) Uiso ? ? ? 1.00000
H17 .100(3) .178(2) .773(4) .090(10) Uiso ? ? ? 1.00000
H18 .301(3) .269(2) .901(4) .100(10) Uiso ? ? ? 1.00000
H19 .429(4) .357(3) .773(4) .17(2) Uiso ? ? ? 1.00000
H20 .351(3) .350(2) .526(3) .080(10) Uiso ? ? ? 1.00000
H21 .479(2) .568(2) .627(3) .059(9) Uiso ? ? ? 1.00000
H22 .525(3) .564(2) .882(3) .080(10) Uiso ? ? ? 1.00000
H23 .406(3) .640(2) 1.054(3) .080(10) Uiso ? ? ? 1.00000
H24 .248(3) .719(2) .994(3) .080(10) Uiso ? ? ? 1.00000
H25 .199(2) .719(2) .748(3) .052(9) Uiso ? ? ? 1.00000
H26 .173(3) .824(2) .583(3) .080(10) Uiso ? ? ? 1.00000
H27 .185(4) .998(3) .570(4) .14(2) Uiso ? ? ? 1.00000
H28 .310(3) 1.044(3) .422(4) .12(2) Uiso ? ? ? 1.00000
H29 .447(3) .935(3) .294(4) .120(10) Uiso ? ? ? 1.00000
H30 .435(2) .773(2) .334(3) .060(10) Uiso ? ? ? 1.00000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P ? .09 .095 International_Tables_Vol_IV_Table_2.2B
O ? .008 .006 International_Tables_Vol_IV_Table_2.2B
C ? .002 .002 International_Tables_Vol_IV_Table_2.2B
H ? 0 0 International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P1 C1 . . . 113.50(10) yes
O1 P1 C7 . . . 112.00(10) yes
O1 P1 C13 . . . 111.50(10) yes
C1 P1 C7 . . . 106.20(10) yes
C1 P1 C13 . . . 106.60(10) yes
C7 P1 C13 . . . 106.60(10) yes
O2 P2 C3 . . . 115.20(10) yes
O2 P2 C19 . . . 111.60(10) yes
O2 P2 C25 . . . 112.20(10) yes
C3 P2 C19 . . . 105.30(10) yes
C3 P2 C25 . . . 104.00(10) yes
C19 P2 C25 . . . 107.90(10) yes
P1 C1 C2 . . . 110.1(2) yes
P1 C1 C6 . . . 110.3(2) yes
P1 C1 H1 . . . 108.0(10) no
C2 C1 C6 . . . 110.0(2) no
C2 C1 H1 . . . 109.0(10) no
C6 C1 H1 . . . 110.0(10) no
C1 C2 C3 . . . 113.6(3) no
C1 C2 H2 . . . 106.0(10) no
C1 C2 H3 . . . 113.0(10) no
C3 C2 H2 . . . 110(2) no
C3 C2 H3 . . . 110.0(10) no
H2 C2 H3 . . . 104(2) no
P2 C3 C2 . . . 112.7(2) yes
P2 C3 C4 . . . 112.2(2) yes
P2 C3 H4 . . . 106.0(10) no
C2 C3 C4 . . . 111.1(2) no
C2 C3 H4 . . . 107(2) no
C4 C3 H4 . . . 107.0(10) no
C3 C4 C5 . . . 112.2(3) no
C3 C4 H5 . . . 111.0(10) no
C3 C4 H6 . . . 107(2) no
C5 C4 H5 . . . 112(2) no
C5 C4 H6 . . . 109.0(10) no
H5 C4 H6 . . . 107(2) no
C4 C5 C6 . . . 112.0(3) no
C4 C5 H7 . . . 113.0(10) no
C4 C5 H8 . . . 113.0(10) no
C6 C5 H7 . . . 112.0(10) no
C6 C5 H8 . . . 108(2) no
H7 C5 H8 . . . 98(2) no
C1 C6 C5 . . . 110.7(2) no
C1 C6 H9 . . . 109(2) no
C1 C6 H10 . . . 108.0(10) no
C5 C6 H9 . . . 114(2) no
C5 C6 H10 . . . 109.0(10) no
H9 C6 H10 . . . 106(2) no
P1 C7 C8 . . . 123.5(2) yes
P1 C7 C12 . . . 118.6(2) yes
C8 C7 C12 . . . 117.9(3) no
C7 C8 C9 . . . 120.6(3) no
C7 C8 H11 . . . 119(2) no
C9 C8 H11 . . . 121(2) no
C8 C9 C10 . . . 120.6(4) no
C8 C9 H12 . . . 116(2) no
C10 C9 H12 . . . 123(2) no
C9 C10 C11 . . . 119.9(4) no
C9 C10 H13 . . . 124(2) no
C11 C10 H13 . . . 116(2) no
C10 C11 C12 . . . 120.0(4) no
C10 C11 H14 . . . 121(3) no
C12 C11 H14 . . . 119(3) no
C7 C12 C11 . . . 121.0(4) no
C7 C12 H15 . . . 117(2) no
C11 C12 H15 . . . 122(2) no
P1 C13 C14 . . . 118.3(2) yes
P1 C13 C18 . . . 123.0(2) yes
C14 C13 C18 . . . 118.7(3) no
C13 C14 C15 . . . 119.9(3) no
C13 C14 H16 . . . 118(2) no
C15 C14 H16 . . . 122(2) no
C14 C15 C16 . . . 120.1(4) no
C14 C15 H17 . . . 110(2) no
C16 C15 H17 . . . 130(2) no
C15 C16 C17 . . . 121.2(4) no
C15 C16 H18 . . . 122(2) no
C17 C16 H18 . . . 116(2) no
C16 C17 C18 . . . 119.0(4) no
C16 C17 H19 . . . 122(2) no
C18 C17 H19 . . . 119(2) no
C13 C18 C17 . . . 121.1(3) no
C13 C18 H20 . . . 123(2) no
C17 C18 H20 . . . 116(2) no
P2 C19 C20 . . . 117.0(2) yes
P2 C19 C24 . . . 124.3(2) yes
C20 C19 C24 . . . 118.7(3) no
C19 C20 C21 . . . 120.0(3) no
C19 C20 H21 . . . 119(2) no
C21 C20 H21 . . . 121(2) no
C20 C21 C22 . . . 120.4(4) no
C20 C21 H22 . . . 119(2) no
C22 C21 H22 . . . 120(2) no
C21 C22 C23 . . . 120.7(4) no
C21 C22 H23 . . . 121(2) no
C23 C22 H23 . . . 119(2) no
C22 C23 C24 . . . 119.1(4) no
C22 C23 H24 . . . 120(2) no
C24 C23 H24 . . . 121(2) no
C19 C24 C23 . . . 121.0(3) no
C19 C24 H25 . . . 122(2) no
C23 C24 H25 . . . 117(2) no
P2 C25 C26 . . . 123.4(3) yes
P2 C25 C30 . . . 117.6(2) yes
C26 C25 C30 . . . 118.9(3) no
C25 C26 C27 . . . 120.7(4) no
C25 C26 H26 . . . 122(2) no
C27 C26 H26 . . . 117(2) no
C26 C27 C28 . . . 119.4(4) no
C26 C27 H27 . . . 121(3) no
C28 C27 H27 . . . 120(3) no
C27 C28 C29 . . . 120.9(5) no
C27 C28 H28 . . . 118(3) no
C29 C28 H28 . . . 121(3) no
C28 C29 C30 . . . 119.9(5) no
C28 C29 H29 . . . 128(2) no
C30 C29 H29 . . . 112(2) no
C25 C30 C29 . . . 120.2(4) no
C25 C30 H30 . . . 118(2) no
C29 C30 H30 . . . 122(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 . . 1.489(2) yes
P1 C1 . . 1.817(3) yes
P1 C7 . . 1.807(3) yes
P1 C13 . . 1.809(3) yes
P2 O2 . . 1.489(2) yes
P2 C3 . . 1.827(3) yes
P2 C19 . . 1.807(3) yes
P2 C25 . . 1.810(3) yes
C1 C2 . . 1.531(4) no
C1 C6 . . 1.532(4) no
C1 H1 . . .99(2) no
C2 C3 . . 1.532(4) no
C2 H2 . . 1.00(3) no
C2 H3 . . .97(2) no
C3 C4 . . 1.546(4) no
C3 H4 . . .96(2) no
C4 C5 . . 1.524(5) no
C4 H5 . . .99(3) no
C4 H6 . . 1.05(3) no
C5 C6 . . 1.520(5) no
C5 H7 . . 1.00(3) no
C5 H8 . . 1.04(3) no
C6 H9 . . .96(2) no
C6 H10 . . 1.01(2) no
C7 C8 . . 1.383(4) no
C7 C12 . . 1.366(4) no
C8 C9 . . 1.376(5) no
C8 H11 . . .90(2) no
C9 C10 . . 1.357(5) no
C9 H12 . . .95(3) no
C10 C11 . . 1.349(7) no
C10 H13 . . .98(3) no
C11 C12 . . 1.391(6) no
C11 H14 . . .92(3) no
C12 H15 . . .95(4) no
C13 C14 . . 1.384(5) no
C13 C18 . . 1.386(4) no
C14 C15 . . 1.392(6) no
C14 H16 . . .92(2) no
C15 C16 . . 1.363(6) no
C15 H17 . . .96(4) no
C16 C17 . . 1.365(7) no
C16 H18 . . .97(3) no
C17 C18 . . 1.388(5) no
C17 H19 . . 1.10(4) no
C18 H20 . . .97(3) no
C19 C20 . . 1.398(4) no
C19 C24 . . 1.380(4) no
C20 C21 . . 1.388(5) no
C20 H21 . . .99(3) no
C21 C22 . . 1.353(6) no
C21 H22 . . .98(3) no
C22 C23 . . 1.390(6) no
C22 H23 . . .89(3) no
C23 C24 . . 1.387(5) no
C23 H24 . . .92(3) no
C24 H25 . . .91(3) no
C25 C26 . . 1.373(5) no
C25 C30 . . 1.382(5) no
C26 C27 . . 1.390(6) no
C26 H26 . . .95(3) no
C27 C28 . . 1.364(8) no
C27 H27 . . .97(4) no
C28 C29 . . 1.354(8) no
C28 H28 . . .83(4) no
C29 C30 . . 1.390(6) no
C29 H29 . . 1.03(4) no
C30 H30 . . .91(3) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
