Temperature dependence of crystal structure of NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O in the paraelectric phase
Suzuki, E.; Kabasawa, H.; Honma, T.; Nozaki, R.; Shiozaki, Y.; Acta Crystallographica Section B 52 (1996) 976–981; doi:10.1107/S0108768196005502

data_2101646
_publ_section_title
;
 Temperature dependence of crystal structure of
 NaK~0.72~(NH~4~)~0.28~(+)-C~4~H~4~O~6~.4H~2~O 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       '\w (2\q<30), 2\q-\w (30<2\q)'
_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/[\s(F~o~)^2^ + (0.015F~o~)^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