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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/2/10/16/2101646.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_2101646
loop_
_publ_author_name
'Suzuki, E.'
'Kabasawa, H.'
'Honma, T.'
'Nozaki, R.'
'Shiozaki, Y.'
_publ_section_title
;
 Temperature dependence of crystal structure of
 NaK~0.72~(NH₄)~0.28~(+)-C₄H₄O₆.4H₂O in the paraelectric
 phase
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              976
_journal_page_last               981
_journal_paper_doi               10.1107/S0108768196005502
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Na K0.72 (N H4 )0.28 (C4 H4 O6 ), 4H2 O'
_chemical_formula_sum            'C4 H13.12 K0.72 N0.28 Na O10'
_chemical_formula_weight         276.32
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source
'IntTabIV and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.899(2)
_cell_length_b                   14.273(2)
_cell_length_c                   6.2110(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      20
_cell_volume                     1054.8(3)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       'ω (2θ<30), 2θ-ω (30<2θ)'
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3982
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.4633
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type
'numerical integration (DABEX; Dwiggins, 1975)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       sphere
_exptl_crystal_F_000             575.04
_exptl_crystal_size_rad          0.25
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       'g = 2.0443E-4'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.1155
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2000
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         <0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ(Fₒ)² + (0.015Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0399
_reflns_number_observed          3414
_reflns_number_total             2000
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            oh0056.cif
_cod_data_source_block           oh0056a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F~o~)^2^ +
(0.015F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(F~o~)^2^ + (0.015F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1054.9(2)
_cod_original_formula_sum        'C4 H13.12 K0.72 N0.28 Na1 O10'
_cod_database_code               2101646
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na .26861(7) .49267(6) .47909(12) .0194(4)
N(1) .0 .0 .0449(2) .0425(8)
N(2) .0 .5 .16200(10) .0218(4)
C(1) .1550(2) .18830(10) .2835(3) .0145(9)
C(2) .1254(2) .27370(10) .4230(3) .0145(9)
C(3) .1787(2) .26380(10) .6459(3) .0143(8)
C(4) .1529(2) .3516(2) .7811(3) .0184(10)
O(1) .12030(10) .10880(10) .3508(3) .0181(7)
O(2) .20950(10) .20320(10) .1171(2) .0218(8)
O(3) .2333(2) .40600(10) .8149(2) .0267(8)
O(4) .0538(2) .36200(10) .8445(3) .0270(8)
O(5) .16500(10) .35750(10) .3246(3) .0193(7)
O(6) .2963(2) .24780(10) .6291(3) .0218(8)
O(7) .3951(2) .0825(2) .4797(4) .0245(9)
O(8) .2466(2) .04100(10) .8825(3) .0410(11)
O(9) .4375(2) .3003(2) .0383(4) .0448(13)
O(10) .4238(2) .3957(2) .4222(5) .0481(14)
H(2) .036(2) .279(2) .434(3) .024(7)
H(3) .145(2) .205(2) .733(4) .019(6)
H(5) .195(2) .344(2) .217(5) .006(8)
H(6) .333(3) .285(3) .608(6) .044(15)
H(7a) .362(4) .114(3) .513(7) .03(2)
H(7b) .433(3) .093(2) .346(5) .014(8)
H(8a) .260(3) .002(2) .985(4) .011(7)
H(8b) .240(3) .079(2) .958(5) .027(10)
H(9a) .376(3) .291(2) .001(5) .020(17)
H(9b) .464(4) .265(3) .085(6) .042(16)
H(10a) .446(3) .380(3) .306(6) .030(16)
H(10b) .493(3) .394(2) .475(4) .013(7)
H(N1a) .042 .041 .134 .109
H(N1b) .038 -.037 -.003 .124
H(N2a) .025 .449 .038 .077
H(N2b) .053 .520 .211 .051
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1) O(2) 126.5(2) yes
O(1) C(1) C(2) 116.5(2) yes
O(2) C(1) C(2) 117.0(2) yes
C(1) C(2) O(5) 110.4(2) yes
C(1) C(2) C(3) 110.0(2) yes
O(5) C(2) C(3) 109.2(2) yes
C(2) O(5) H(5) 108(2) yes
C(2) C(3) O(6) 110.9(2) yes
C(2) C(3) C(4) 109.6(2) yes
O(6) C(3) C(4) 111.6(2) yes
C(3) O(6) H(6) 121(3) yes
C(3) C(4) O(4) 117.1(2) yes
C(3) C(4) O(3) 116.4(2) yes
O(3) C(4) O(4) 126.5(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.536(3) yes
C(2) C(3) 1.529(3) yes
C(3) C(4) 1.539(3) yes
C(1) O(1) 1.278(2) yes
C(1) O(2) 1.239(2) yes
C(2) O(5) 1.423(2) yes
C(2) H(2) 1.07(2) yes
C(3) O(6) 1.421(3) yes
C(3) H(3) 1.08(2) yes
C(4) O(3) 1.250(3) yes
C(4) O(4) 1.252(3) yes
O(5) H(5) 0.78(3) yes
O(6) H(6) 0.69(4) yes
