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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000963.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_2000963
loop_
_publ_author_name
'Steel, P. J.'
'Battiste, M. A.'
'Campbell, C. R.'
_publ_section_title
;
 Structures of three 1-[(diphenylphosphinoyl)methyl]cyclohexanols
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              690
_journal_page_last               693
_journal_paper_doi               10.1107/S0108270191010430
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H21 O2 P'
_chemical_formula_weight         312.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.66(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.190(6)
_cell_length_b                   19.485(12)
_cell_length_c                   9.570(6)
_cell_volume                     1665.2(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.16
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             664
_cod_data_source_file            ab0234.cif
_cod_data_source_block           ab0234a
_cod_original_cell_volume        1665
_cod_original_formula_sum        'C19 H21 O2 P1'
_cod_database_code               2000963
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C .2104(3) .14740(10) .4706(3) .0220(10)
C(1) .2088(4) .1491(2) .4695(4) .0250(10)
O(1) .0630(3) .1509(2) .3744(4) .0400(10)
C(2) .3005(5) .0920(2) .4288(5) .03330(10)
C(3) .3859(7) .0510(3) .5258(5) .051(2)
C(4) .3791(6) .0447(3) .6763(6) .052(2)
C(5) .3133(7) .1142(3) .7274(7) .035(2)
C(5') .276(2) .0785(11) .705(2) .039(5)
C(6) .1795(5) .1334(3) .6189(5) .035(2)
C(10) .2840(4) .2199(2) .4734(4) .0240(10)
P .3000 .25080(10) .3000 .0210(10)
O(10) .1567(3) .24060(10) .1879(3) .0280(10)
C(11) .3521(4) .3403(2) .3226(4) .0260(10)
C(12) .4605(5) .3643(2) .4391(5) .0330(10)
C(13) .4966(6) .4343(2) .4480(6) .043(2)
C(14) .4243(6) .4790(2) .3450(7) .051(2)
C(15) .3169(7) .4553(3) .2280(7) .052(2)
C(16) .2793(6) .3862(2) .2180(6) .041(2)
C(21) .4539(4) .2075(2) .2529(4) .0230(10)
C(22) .5931(4) .2027(2) .3493(5) .0300(10)
C(23) .7105(5) .1675(2) .3152(6) .039(2)
C(24) .6903(6) .1368(2) .1813(6) .042(2)
C(25) .5523(6) .1416(2) .0821(5) .041(2)
C(26) .4351(5) .1767(2) .1183(5) .0330(10)
H(1) .068(6) .176(3) .316(6) ?
H(2) .2973 .0850 .3289 ?
H(3) .4596 .0241 .4942 ?
H(4A) .4733 .0588 .7366 ?
H(4B) .3616 -.0027 .6944 ?
H(5A) .3175 .1292 .8238 ?
H(5B) .4079 .1227 .7044 ?
H(6A) .0892 .1505 .6403 ?
H(6B) .1795 .1440 .5210 ?
H(10A) .2264 .2526 .5126 ?
H(10B) .3829 .2168 .5345 ?
H(12) .5096 .3331 .5128 ?
H(13) .5729 .4509 .5273 ?
H(14) .4482 .5271 .3530 ?
H(15) .2687 .4865 .1539 ?
H(16) .2024 .3699 .1387 ?
H(22) .6079 .2243 .4418 ?
H(23) .8054 .1646 .3833 ?
H(24) .7716 .1124 .1567 ?
H(25) .5382 .1204 -.0106 ?
H(26) .3401 .1798 .0503 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.431(5)
C(1) C(2) 1.501(6)
C(1) C(6) 1.547(6)
C(1) C(10) 1.540(6)
C(2) C(3) 1.331(6)
C(3) C(4) 1.463(8)
C(4) C(5) 1.606(9)
C(5) C(6) 1.458(7)
C(10) P 1.804(4)
P O(10) 1.503(3)
P C(11) 1.807(4)
P C(21) 1.793(4)
C(11) C(12) 1.390(5)
C(11) C(16) 1.390(6)
C(12) C(13) 1.400(6)
C(13) C(14) 1.366(7)
C(14) C(15) 1.386(7)
C(15) C(16) 1.389(7)
C(21) C(22) 1.393(5)
C(21) C(26) 1.395(6)
C(22) C(23) 1.381(7)
C(23) C(24) 1.386(8)
C(24) C(25) 1.397(7)
C(25) C(26) 1.386(8)
