#------------------------------------------------------------------------------
#$Date: 2022-09-14 20:01:49 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/15/2101501.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_2101501
loop_
_publ_author_name
'Suzuki, E.'
'Muta, T.'
'Nozaki, R.'
'Shiozaki, Y.'
_publ_section_title
;
 Modification of crystal structure of ammonium Rochelle salt
 [NaNH₄(+)-C₄H₄O₆.4H₂O] owing to the replacement of NH₄
 ions with K ions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              296
_journal_page_last               302
_journal_paper_doi               10.1107/S0108768195010822
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H15.76 K0.06 N0.94 Na O10'
_chemical_formula_weight         262.43
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_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                   12.172(4)
_cell_length_b                   14.421(4)
_cell_length_c                   6.239(2)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    294
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      22.5
_cell_volume                     1095.2(6)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       'ω (5<2θ<30), 2θ-ω (30<2θ<70)'
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3797
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   'numerical integration (DABEX; Dwiggins, 1975)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       sphere
_exptl_crystal_F_000             553.92
_exptl_crystal_size_rad          0.125
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       'g = 1.40E-4'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   0.7314
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1423
_refine_ls_R_factor_obs          0.0398
_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         0.0298
_reflns_number_observed          2446
_reflns_number_total             1423
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            oh0054.cif
_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_formula_sum        'C4 H15.76 K0.06 N0.94 Na1 O10'
_cod_database_code               2101501
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 .26980(10) .49170(10) .48210(10) .0265(4)
N(1) .0 .0 .050(4) .052(13)
N(2) .0 .5 .1430(16) .028(6)
C(1) .1561(2) .18760(10) .2827(3) .0188(10)
C(2) .1305(2) .27310(10) .4196(3) .0181(10)
C(3) .1805(2) .26280(10) .6434(3) .0190(10)
C(4) .1540(2) .3495(2) .7782(3) .0222(11)
O(1) .12190(10) .11030(10) .3508(2) .0243(8)
O(2) .20960(10) .20110(10) .1145(2) .0298(8)
O(3) .23150(10) .40390(10) .8154(2) .0335(8)
O(4) .05560(10) .35920(10) .8372(3) .0334(9)
O(5) .17180(10) .35540(10) .3233(2) .0259(9)
O(6) .29530(10) .24690(10) .6294(3) .0276(9)
O(7) .3910(2) .08310(10) .4795(3) .0340(10)
O(8) .2427(2) .04000(10) .8785(3) .0409(10)
O(9) .4331(2) .2971(2) .0473(4) .0549(14)
O(10) .4250(2) .3974(2) .4279(4) .0603(15)
H(2) .048(2) .283(2) .433(3) .025(6)
H(3) .148(2) .210(2) .713(3) .014(5)
H(5) .193(2) .344(2) .208(4) .013(7)
H(6) .323(3) .281(2) .635(6) .027(13)
H(7a) .370(3) .129(2) .515(5) .020(10)
H(7b) .432(3) .100(3) .364(5) .054(12)
H(8a) .260(3) .003(2) .965(4) .018(7)
H(8b) .234(3) .086(2) .949(5) .025(9)
H(9a) .377(3) .286(3) .001(6) .056(15)
H(9b) .468(3) .248(3) .072(5) .036(11)
H(10a) .436(2) .363(2) .307(4) .022(9)
H(10b) .477(3) .392(2) .476(5) .018(9)
H(N1a) .036(4) .028(3) .128(6) .057(15)
H(N1b) .480(6) .487(5) .021(7) .08(3)
H(N2a) .023(3) .459(2) .046(5) .032(10)
H(N2b) .453(3) .018(3) .787(5) .028(12)
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) 126.3(2) yes
O(1) C(1) C(2) 117.1(2) yes
O(2) C(1) C(2) 116.7(2) yes
C(1) C(2) O(5) 111.4(2) yes
C(1) C(2) C(3) 110.5(2) yes
O(5) C(2) C(3) 109.0(2) yes
C(2) O(5) H(5) 110(2) yes
C(2) C(3) O(6) 110.6(2) yes
C(2) C(3) C(4) 109.6(2) yes
O(6) C(3) C(4) 111.8(2) yes
C(3) O(6) H(6) 115(3) yes
C(3) C(4) O(4) 116.6(2) yes
C(3) C(4) O(3) 116.9(2) yes
O(3) C(4) O(4) 126.4(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) 1.532(2) yes
C(2) C(3) 1.530(3) yes
C(3) C(4) 1.541(3) yes
C(1) O(1) 1.264(2) yes
C(1) O(2) 1.250(2) yes
C(2) O(5) 1.422(2) yes
C(2) H(2) 1.02(2) yes
C(3) O(6) 1.418(3) yes
C(3) H(3) 0.96(3) yes
C(4) O(3) 1.249(3) yes
C(4) O(4) 1.261(3) yes
O(5) H(5) 0.78(3) yes
O(6) H(6) 0.60(3) yes
