The ferri-annite KFe^2+^~3~(Al~0.26~Fe^3+^~0.76~Si~3~)O~10~(OH)~2~ at 100 and 270 K
Redhammer, Günther J.; Roth, G.; Acta Crystallographica, Section C 60 (2004) i33–i36; doi:10.1107/S010827010400321X

data_2013918
_publ_section_title
;
The ferri-annite KFe^2+^~3~(Al~0.26~Fe^3+^~0.76~Si~3~)O~10~(OH)~2~
at 100 and 270 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i33
_journal_page_last               i36
_journal_paper_doi               10.1107/S010827010400321X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K Fe3 (Al0.26 Fe0.76 Si3) O10 (O H)2'
_chemical_formula_moiety         'K , Fe3 Al0.24 Fe0.74 Si3 , O10 , 2 OH'
_chemical_formula_sum            'Al0.24 Fe3.76 H2 K O12 Si3'
_chemical_formula_weight         533.82
_chemical_name_common            'trioctahedral mica'
_chemical_name_systematic
'potassium triiron(II) aluminasilaferrate(III) decaoxide dihydroxide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4208(14)
_cell_length_b                   9.3881(17)
_cell_length_c                   10.330(3)
_cell_measurement_reflns_used    3729
_cell_measurement_temperature    270.0(10)
_cell_measurement_theta_max      32.30
_cell_measurement_theta_min      2.1
_cell_volume                     517.6(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      270.0(10)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3927
_diffrn_reflns_theta_full        32.11
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.003
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents (X-SHAPE and X-RED; Stoe & Cie 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             519.7
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.498
_refine_ls_extinction_coef       0.0147(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                814
_reflns_number_total             938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1034.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 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Al0.24 Fe3.76 H2 K1 O12 Si3'
_cod_database_code               2013918