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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/2/00/09/2000978.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_2000978
loop_
_publ_author_name
'Minemoto, H.'
'Sonoda, N.'
'Miki, K.'
_publ_section_title
;
 Structure of sodium p-nitrophenolate dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              737
_journal_page_last               738
_journal_paper_doi               10.1107/S0108270191010764
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C6 H4 N1 Na1 O3,2(H2 O1)'
_chemical_formula_sum            'C6 H8 N Na O5'
_chemical_formula_weight         197.12
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8920(10)
_cell_length_b                   19.692(2)
_cell_length_c                   6.4390(10)
_cell_volume                     873.9(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.51
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             408
_cod_data_source_file            as0531.cif
_cod_data_source_block           as0531a
_cod_original_cell_volume        873.80(10)
_cod_original_sg_symbol_H-M      'I ma2'
_cod_original_formula_sum        'C6 H8 N1 Na1 O5'
_cod_database_code               2000978
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na .25 .72822(8) .4188(5)
O(1) .25 .32165(14) .8812(8)
O(2) .25 .6160(3) .5281(14)
O(3) .25 .63794(18) .8585(12)
N .25 .5967(3) .7135(13)
C(1) .25 .3862(3) .8430(11)
C(2) .25 .4106(4) .6343(12)
C(3) .25 .4816(3) .5985(12)
C(4) .25 .5253(3) .7544(10)
C(5) .25 .5027(3) .9635(13)
C(6) .25 .4349(4) 1.0033(13)
O(W) -.0064(4) .26254(14) .1633(6)
H(2) .250 .375(5) .52(2)
H(3) .25 .501(5) .46(2)
H(5) .25 .532(6) 1.074(18)
H(6) .25 .417(5) 1.152(19)
H(W1) .089(10) .288(4) .067(12)
H(W2) .083(11) .232(3) .242(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.295(9)
O(3) N 1.238(12)
C(1) C(2) 1.427(10)
C(2) C(3) 1.417(11)
C(4) C(5) 1.418(11)
O(2) N 1.253(12)
N C(4) 1.430(11)
C(1) C(6) 1.409(11)
C(3) C(4) 1.322(10)
C(5) C(6) 1.358(12)
C(2) H(2) 1.03(14)
C(5) H(5) 0.91(12)
O(W) H(W1) 1.03(8)
C(3) H(3) 0.99(15)
C(6) H(6) 1.02(13)
O(W) H(W2) 1.00(10)
