Phase Transition in K~3~Na(MoO~4~)~2~ and Determination of the Twinned Structures of K~3~Na(MoO~4~)~2~ and K~2.5~Na~1.5~(MoO~4~)~2~ at Room Temperature
Fábry, J.; Petrícek, V.; Vanek, P.; Císarová, I.; Acta Crystallographica Section B 53 (1997) 596–603; doi:10.1107/S0108768197002164

data_2101902
_publ_section_title
;
 Phase Transition in K~3~Na(MoO~4~)~2~ and Determination of the Twinned
 Structures of K~3~Na(MoO~4~)~2~ and K~2.5~Na~1.5~(MoO~4~)~2~ at Room
 Temperature
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              596
_journal_page_last               603
_journal_paper_doi               10.1107/S0108768197002164
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'K2.5 Na1.5 (Mo O4)2'
_chemical_formula_structural     'K2.5 Na1.5 (Mo O4)2'
_chemical_formula_sum            'K2.5 Mo2 Na1.5 O8'
_chemical_formula_weight         450.102
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3849(13)
_cell_length_b                   5.9957(7)
_cell_length_c                   15.043(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     936.6(2)
_computing_cell_refinement       'Enraf-Nonius Software'
_computing_data_collection       'Enraf-Nonius Software'
_computing_data_reduction        'ZPRAC (Fabry, 1993)'
_computing_molecular_graphics
'PICTUR (Dusek, 1993) & ORTEP-III (Burnett and Johnson, 1996)'
_computing_structure_refinement  'SDS (Petricek,1995)'
_computing_structure_solution
'SDS (Petricek, 1995) and PARST95 (Nardelli,1995)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4-MACHIII-PC '
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1837
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.869
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type
' analytical from crystal shape (Templeton & Templeton, 1978)'
_exptl_absorpt_process_details   'Templeton & Templeton, 1978, analytical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.191
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.41
_refine_diff_density_min         -1.31
_refine_ls_extinction_coef       0.000012(2)
_refine_ls_extinction_method
'Becker & Coppens, 1974, Lorentzian isotropic'
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_goodness_of_fit_obs   1.96
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    22
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1836
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0009(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0611
_reflns_number_observed          1824
_reflns_number_total             1836
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            sh0083.cif
_cod_data_source_block           K2pt5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~)+0.0009(F~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^2^(F~o~)+0.0009(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        936.65
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_formula_sum        'K2.5 Na1.5 Mo2 O8'
_cod_database_code               2101902