Crystal structure of tetrapotassium diarsenidozincate, K~4~ZnAs~2~
Prots, Yurii; Aydemir, Umut; Öztürk, Sinan S.; Somer, Mehmet; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 163–164; doi:

data_8102969
_publ_section_title
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Crystal structure of tetrapotassium diarsenidozincate, K~4~ZnAs~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              163
_journal_page_last               164
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'As2 K4 Zn'
_chemical_formula_weight         371.6
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-03-18T12:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.7529(6)
_cell_length_b                   5.7537(6)
_cell_length_c                   26.866(4)
_cell_measurement_temperature    293(2)
_cell_volume                     770.14(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measurement_details
;
scan:
 Number of images: 480
            Slice: -120.0000 - 120.0000
      Image width: 0.5000
         Exp time: 45.0000
    Rotation axis: Phi
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 41.7400
           2theta: -20.0000
scan:
 Number of images: 120
            Slice: -35.0000 - 25.0000
      Image width: 0.5000
         Exp time: 45.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: -90.0000
              Phi: -5.0000
              XTD: 41.7400
           2theta: -20.0000

;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            1925
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.27
_diffrn_source_current           32.0000
_diffrn_source_power             1.6000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    10.32
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonally-shaped platelet'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         1925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+7.5059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                1680
_reflns_number_total             1925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409919.cff
_cod_data_source_block           021e-K4ZnAs2
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        770.1(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K4 Zn As2'
_cod_database_code               8102969