Low-temperature KFeGeO~4~
Robert Hammond; Jacques Barbier; Acta Crystallographica Section C 55 (1999) IUC9900074–; doi:10.1107/S0108270199099254

data_2008722
_publ_section_title
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 Low-temperature KFeGeO~4~
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900074
_journal_paper_doi               10.1107/S0108270199099254
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'Fe Ge K O4'
_chemical_formula_iupac          'K Fe Ge O4'
_chemical_formula_moiety         'Fe Ge K O4'
_chemical_formula_structural     'Fe Ge K O4'
_chemical_formula_sum            'Fe Ge K O4'
_chemical_formula_weight         231.54
_chemical_name_common            'potassium iron germanate'
_chemical_name_systematic        'potassium iron germanium tetraoxide'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   18.749(3)
_cell_length_b                   18.749(3)
_cell_length_c                   8.684(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2643.7(9)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXP93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/v'
_diffrn_measurement_method       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9836
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.696
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'SHELXTL-Plus (Sheldrick, 1991)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    3.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.313  0.64 \%A from Fe8/Ge8'
_refine_diff_density_min         '-1.871 0.86 \%A from Fe1/Ge1'
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       0.00130(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.939
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0483P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.110
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          3704
_reflns_number_total             4719
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qb0100.cif
_cod_data_source_block           IUC9900074
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0483P)^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^)+(0.0483P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008722