data_2000640
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1710
_journal_page_last  1712
_publ_section_title
;
trans-1,3-Bis(diphenylphosphinoyl)cyclohexane
;
loop_
_publ_author_name
 'Morooka, Mitsuo'
 'Hashimoto, Takeshi'
 'Maeta, Hideki'
 'Matsumoto, Takashi'
 'Suzuki, Keisuke'
 'Ohba, Shigeru'
_chemical_name_systematic  'trans-1,3-bis(diphenylphosphinoyl)cyclohexane'
_chemical_name_common  ?
_chemical_formula_moiety  'C30 H30 O2 P2'
_chemical_formula_sum  'C30 H30 O2 P2'
_chemical_formula_structural  '((C6 H5)2 O P)2 C6 H10'
_chemical_formula_analytical  ?
_chemical_formula_weight  484.5
_chemical_melting_point  ?
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  -P_1
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 -x,-y,-z
_cell_length_a  11.4760(10)
_cell_length_b  13.1770(10)
_cell_length_c  9.2670(10)
_cell_angle_alpha  106.190(10)
_cell_angle_beta  96.380(10)
_cell_angle_gamma  96.000(10)
_cell_volume  1323.9(2)
_cell_formula_units_Z  2
_cell_measurement_reflns_used  38
_cell_measurement_theta_min  12
_cell_measurement_theta_max  15
_cell_measurement_temperature  299
_exptl_crystal_description  Prism
_exptl_crystal_colour  Colourless
_exptl_crystal_size_max  0.45
_exptl_crystal_size_mid  0.40
_exptl_crystal_size_min  0.26
_exptl_crystal_density_diffrn  1.215
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  512
_exptl_absorpt_coefficient_mu  0.183
_exptl_absorpt_correction_type  none
_exptl_absorpt_process_details  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_ambient_temperature  299.0(10)
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  .71073
_diffrn_radiation_source  xray_tube
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'Rigaku AFC-5 four-circle diffractometer'
_diffrn_measurement_method  '\q--2\q scan'
_diffrn_reflns_number  6361
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI  ?
_diffrn_reflns_theta_min  2.25
_diffrn_reflns_theta_max  27.5
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  14
_diffrn_reflns_limit_k_min  -17
_diffrn_reflns_limit_k_max  16
_diffrn_reflns_limit_l_min  -12
_diffrn_reflns_limit_l_max  11
_diffrn_reflns_reduction_process  ?
_diffrn_standards_number  5
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%  1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
_reflns_number_total  6059
_reflns_number_observed  3866
_reflns_observed_criterion  '|F~o~|>3\s(|F~o~|)'
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  full
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  .046
_refine_ls_wR_factor_all  ?
_refine_ls_wR_factor_obs  .037
_refine_ls_goodness_of_fit_all  ?
_refine_ls_goodness_of_fit_obs  2.787
_refine_ls_number_reflns  3866
_refine_ls_number_parameters  427
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  refall
_refine_ls_weighting_scheme  'calc, w=1/\s'
_refine_ls_shift/esd_max  0.115
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  .241
_refine_diff_density_min  -.296
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
         'Xtal3.0 SIMPEL, GENTAN (Hall & Stewart, 1990)'
          'Xtal3.0 BONDLA, CIFIO (Hall & Stewart, 1990)'
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