Na~13~K~4~Ga~47.45~: a New Sodium Potassium Gallide Phase Containing Trimeric Icosahedral Gallium Clusters
Flot, D.; Vincent, L.; Tillard-Charbonnel, M.; Belin, C.; Acta Crystallographica Section C 54 (1998) 174–175; doi:10.1107/S0108270197015977

data_2007030
_publ_section_title
;
 Na~13~K~4~Ga~47.45~: a New Sodium Potassium Gallide Phase Containing
 Trimeric Icosahedral Gallium Clusters
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              174
_journal_page_last               175
_journal_paper_doi               10.1107/S0108270197015977
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Ga47.45 K4 Na13'
_chemical_formula_weight         3763.48
_chemical_name_systematic
;
 Sodium potassium gallium intermetallic compound
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           'SHELXL 93'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.325(3)
_cell_length_b                   16.325(3)
_cell_length_c                   35.135(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      13.08
_cell_volume                     8109(2)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       \w--2/3\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3335
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.593
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   'numerical (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'metallic luster'
_exptl_crystal_density_diffrn    4.624
_exptl_crystal_density_meas      ?
_exptl_crystal_description       wedge-shaped
_exptl_crystal_F_000             10140
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.043
_refine_diff_density_min         -2.593
_refine_ls_extinction_coef       0.000015(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1110
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_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_obs          .0536
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1376
_refine_ls_wR_factor_obs         .1355
_reflns_number_observed          1026
_reflns_number_total             1328
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            oh1104.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0760P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8110.(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na13 K4 Ga47.45'
_cod_database_code               2007030