Modification of crystal structure of ammonium Rochelle salt [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~ ions with K ions
Suzuki, E.; Muta, T.; Nozaki, R.; Shiozaki, Y.; Acta Crystallographica Section B 52 (1996) 296–302; doi:10.1107/S0108768195010822

data_2101501
_publ_section_title
;
 Modification of crystal structure of ammonium Rochelle salt
 [NaNH~4~(+)-C~4~H~4~O~6~.4H~2~O] owing to the replacement of NH~4~
 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       '\w (5<2\q<30), 2\q-\w (30<2\q<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/[\s(F~o~)^2^ + (0.015F~o~)^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