Hexagonal β-KFeSiO~4~
Robert Hammond; Jacques Barbier; Acta Crystallographica Section C 55 (1999) IUC9900075–; doi:10.1107/S0108270199099242

data_2008721
_publ_section_title
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 Hexagonal \b-KFeSiO~4~
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900075
_journal_paper_doi               10.1107/S0108270199099242
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'Fe0.97 K0.97 O4 Si1.03'
_chemical_formula_moiety         'Fe0.97 K0.97 O4 Si1.03'
_chemical_formula_structural     'Fe0.97 K0.97 O4 Si1.03'
_chemical_formula_sum            'Fe0.97 K0.97 O4 Si1.03'
_chemical_formula_weight         185.03
_chemical_name_common            'potassium iron silicate'
_chemical_name_systematic        'potassium iron silicate'
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.2600(7)
_cell_length_b                   5.2600(7)
_cell_length_c                   8.801(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      4.0
_cell_volume                     210.88(6)
_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 diffractometer'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1138
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'SHELXTL-Plus (Sheldrick, 1991)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.914
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.299
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.046(12)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.982
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_obs          0.0189
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0563
_refine_ls_wR_factor_obs         0.0452
_reflns_number_observed          190
_reflns_number_total             260
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qb0099.cif
_cod_data_source_block           IUC9900075
_cod_depositor_comments
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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^)+(0.0276P)^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^)+(0.0276P)^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               2008721