# 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 \k-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 F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0558P)^2^+3.6994P] where P=(Fo^2^+2Fc^2^)/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