# CIF-file generated for BIOTITE MM189 - Jan 2007
 
data_mm189
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2 Al Fe0.50 K0.75 Mg2.50 Na0.25 O12 Si3'
_chemical_formula_weight          429.04
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.2009   0.2494
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.0362   0.0249
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, z'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z'
 '-x, -y, -z'
 '-x, y, -z'
 '-x+1/2, -y+1/2, -z'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a                    5.3329(6)
_cell_length_b                    9.2396(10)
_cell_length_c                    10.1849(12)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.091(6)
_cell_angle_gamma                 90.00
_cell_volume                      494.09(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.884
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              426
_exptl_absorpt_coefficient_mu     1.831
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   'horizonally mounted graphite crystal'
_diffrn_measurement_device_type   'KappaCCD'
_diffrn_measurement_device        '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean    9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       'CCD'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             2314
_diffrn_reflns_av_R_equivalents   0.0443
_diffrn_reflns_av_sigmaI/netI     0.0614
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.03
_diffrn_reflns_theta_max          30.06
_reflns_number_total              768
_reflns_number_gt                 545
_reflns_threshold_expression      >3sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0558P)²+3.6994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          768
_refine_ls_number_parameters      62
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0683
_refine_ls_R_factor_gt            0.0406
_refine_ls_wR_factor_ref          0.1154
_refine_ls_wR_factor_gt           0.0970
_refine_ls_goodness_of_fit_ref    0.878
_refine_ls_restrained_S_all       0.876
_refine_ls_shift/su_max           0.818
_refine_ls_shift/su_mean          0.291
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Si Si Uani 0.57498 0.16680 0.22483 0.710 0.0131 . .
O1 O Uani 0.82820 0.22740 0.16810 1.000 0.0227 . .
O2 O Uani 0.51025 0.00000 0.16865 1.000 0.0245 . .
O3 O Uani 0.63040 0.16752 0.39100 1.000 0.0155 . .
Al Al Uani 0.57498 0.16680 0.22483 0.290 0.0131 . .
O4 O Uani 0.13110 0.00000 0.39931 1.000 0.0144 . .
K K Uani 0.00000 0.00000 0.00000 0.828 0.0355 . .
Na Na Uani 0.00000 0.00000 0.00000 0.172 0.0355 . .
Mg1 Mg Uani 0.50000 0.00000 0.50000 0.770 0.0110 . .
Mg2 Mg Uani 0.00000 0.16448 0.50000 0.759 0.0125 . .
Fe1 Fe Uani 0.50000 0.00000 0.50000 0.230 0.0110 . .
Fe2 Fe Uani 0.00000 0.16448 0.50000 0.241 0.0125 . .
H4 H Uiso 0.11870 0.00000 0.30732 1.000 0.0398 . .
 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si 0.0114 0.0128 0.0151 0.0000 0.0026 0.0001
O1 0.0178 0.0282 0.0232 -0.0025 0.0066 -0.0058
O2 0.0282 0.0200 0.0234 0.0000 -0.0002 0.0000
O3 0.0167 0.0166 0.0135 0.0001 0.0032 0.0015
Al 0.0114 0.0128 0.0151 0.0000 0.0026 0.0001
O4 0.0129 0.0161 0.0151 0.0000 0.0044 0.0000
K 0.0322 0.0354 0.0391 0.0000 0.0063 0.0000
Na 0.0322 0.0354 0.0391 0.0000 0.0063 0.0000
Mg1 0.0105 0.0091 0.0142 0.0000 0.0041 0.0000
Mg2 0.0095 0.0139 0.0137 0.0000 0.0010 0.0000
Fe1 0.0105 0.0091 0.0142 0.0000 0.0041 0.0000
Fe2 0.0095 0.0139 0.0137 0.0000 0.0010 0.0000
 
_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              30.06
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    1.408
_refine_diff_density_min   -0.652
_refine_diff_density_rms    0.149
