#------------------------------------------------------------------------------
#$Date: 2017-08-08 11:50:54 +0100 (Tue, 08 Aug 2017) $
#$Revision: 199644 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000176.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_2000176
loop_
_publ_author_name
'Burns, J. H.'
'Sachleben, R. A.'
_publ_section_title
;
 Complexes of lithium and sodium with
 <i>sym</i>-(dibenzo-14-crown-4)methylphenyl phosphinic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2339
_journal_page_last               2343
_journal_paper_doi               10.1107/S0108270191005802
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'NaC25H26PO6 5H2O'
_chemical_formula_sum            'C25 H36 Na O11 P'
_chemical_formula_weight         566.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                98.16(3)
_cell_angle_beta                 108.73(4)
_cell_angle_gamma                108.81(4)
_cell_formula_units_Z            2
_cell_length_a                   10.493(6)
_cell_length_b                   11.770(5)
_cell_length_c                   13.162(5)
_cell_volume                     1401.5(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.163
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      1.34
_exptl_crystal_F_000             600
_cod_data_source_file            cr0313.cif
_cod_data_source_block           cr0313b
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1402(3)
_cod_original_formula_sum        'C25 H36 O11 P Na'
_cod_database_code               2000176
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P .93952(9) .25727(8) .84082(7)
NA .53110(10) -.28730(10) .79340(10)
O(1) .4038(2) -.3916(2) .5920(2)
O(2) .2855(2) -.2921(2) .7368(2)
O(3) .5133(2) -.0835(2) .8200(2)
O(4) .6240(2) -.1788(2) .6712(2)
O(5) .8281(2) .3099(2) .8470(2)
O(6) 1.1002(2) .3382(2) .9090(2)
O(7) .5368(3) .3477(3) .0638(2)
O(8) .7476(3) -.3136(3) .8765(2)
O(9) 1.1028(3) .4511(2) 1.1896(2)
O(10) .8046(3) .4016(2) .0378(2)
O(11) .3547(3) .3758(3) -.1248(2)
C(1) .2607(4) -.4917(3) .5454(3)
C(2) .2045(4) -.5066(3) .6367(3)
C(3) .1578(4) -.4058(3) .6777(3)
C(4) .2644(3) -.1914(3) .7841(3)
C(5) .1333(3) -.1947(3) .7890(3)
C(6) .1235(4) -.0855(4) .8347(3)
C(7) .2429(4) .0257(4) .8761(3)
C(8) .3763(4) .0310(3) .8720(3)
C(9) .3872(3) -.0777(3) .8273(3)
C(10) .6375(3) .0339(3) .8504(3)
C(11) .7598(3) .0020(3) .8323(3)
C(12) .7285(4) -.0513(3) .7110(3)
C(13) .5810(3) -.2353(3) .5595(3)
C(14) .6436(4) -.1857(4) .4908(3)
C(15) .5906(4) -.2519(4) .3792(3)
C(16) .4764(4) -.3668(4) .3384(3)
C(17) .4121(4) -.4164(3) .4074(3)
C(18) .4629(3) -.3519(3) .5170(3)
C(19) .9078(3) .1171(3) .8881(3)
C(20) .9149(3) .2141(3) .6963(3)
C(21) .7938(4) .2131(3) .6105(3)
C(22) .7732(4) .1735(4) .5003(3)
C(23) .8737(4) .1373(4) .4740(3)
C(24) .9960(4) .1408(4) .5576(3)
C(25) 1.0169(4) .1780(3) .6680(3)
H(1) .267 -.567 .515
H(2) .196 -.472 .488
H(3) .280 -.509 .699
H(4) .122 -.584 .610
H(5) .092 -.393 .616
H(6) .110 -.431 .726
H(7) .050 -.272 .761
H(8) .033 -.088 .837
H(9) .235 .100 .908
H(10) .459 .109 .900
H(11) .668 .077 .927
H(12) .611 .085 .804
H(13) .766 -.063 .867
H(14) .690 -.003 .668
H(15) .817 -.048 .704
H(16) .723 -.106 .519
H(17) .634 -.217 .331
H(18) .442 -.412 .262
H(19) .332 -.496 .379
H(20) .923 .143 .965
H(21) .981 .088 .882
H(22) .725 .240 .628
H(23) .689 .171 .442
H(24) .859 .110 .398
H(25) 1.066 .117 .539
H(26) 1.101 .179 .725
H(27) .373 -.366 .945
H(28) .526 -.358 1.001
H(29) .790 -.313 .954
H(30) .789 -.359 .840
H(31) .857 .465 .815
H(32) .998 .579 .858
H(33) .838 .490 1.051
H(34) .815 .374 .970
H(35) 1.396 .465 .894
H(36) 1.265 .356 .886