 
data_anthophyllite_air
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H2.0 Mn0.52 Mg6.48 O24.0 Si8.0'
_chemical_formula_weight          31.31
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x+1/2, -y, z+1/2'
 '-x, -y, -z'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
 'x-1/2, y, -z-1/2'
 
_cell_length_a                    18.563(3)
_cell_length_b                    17.951(4)
_cell_length_c                    5.2747(12)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1757.7(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(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     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             29141
_diffrn_reflns_av_R_equivalents   0.0830
_diffrn_reflns_av_sigmaI/netI     0.1149
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          3.16
_diffrn_reflns_theta_max          29.33
_reflns_number_total              2314
_reflns_number_gt                 1290
_reflns_threshold_expression      >2sigma(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^)+(0.0100P)^2^+0.0000P] 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          2314
_refine_ls_number_parameters      190
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.1976
_refine_ls_R_factor_gt            0.0755
_refine_ls_wR_factor_ref          0.0801
_refine_ls_wR_factor_gt           0.0719
_refine_ls_goodness_of_fit_ref    1.420
_refine_ls_restrained_S_all       1.419
_refine_ls_shift/su_max           0.579
_refine_ls_shift/su_mean          0.158
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
M1A Mg 0.12530(14) 0.16338(10) 0.3904(5) 0.0084(5) Uani 1 1 d . . .
M2A Mg 0.12487(12) 0.07286(9) -0.1099(5) 0.0083(5) Uani 1 1 d . . .
M3A Mg 0.12578(19) 0.2500 -0.1109(7) 0.0082(7) Uani 1 2 d S . .
M4A Mg 0.12403(10) -0.01022(8) 0.3883(4) 0.0129(6) Uani 0.738(5) 1 d P . .
M4B Mn 0.12403(10) -0.01022(8) 0.3883(4) 0.0129(6) Uani 0.262(5) 1 d P . .
T1A Si 0.23027(11) -0.16522(10) -0.4355(4) 0.0078(5) Uani 1 1 d . . .
T1B Si 0.01807(11) -0.16615(10) 0.2761(4) 0.0071(5) Uani 1 1 d . . .
T2A Si 0.22769(11) -0.07907(10) 0.0604(4) 0.0078(4) Uani 1 1 d . . .
T2B Si 0.02428(11) -0.08099(10) -0.2231(4) 0.0077(4) Uani 1 1 d . . .
O1A O 0.1830(2) 0.1638(2) 0.0557(8) 0.0080(12) Uani 1 1 d . . .
O1B O 0.0683(2) 0.1635(2) -0.2750(8) 0.0070(11) Uani 1 1 d . . .
O2A O 0.1851(2) 0.0771(2) -0.4395(8) 0.0082(12) Uani 1 1 d . . .
O2B O 0.0629(2) 0.0766(2) 0.2176(8) 0.0085(12) Uani 1 1 d . . .
O3A O 0.1822(4) 0.2500 -0.4435(12) 0.0105(17) Uani 1 2 d SD . . 
O3B O 0.0701(4) 0.2500 0.2256(11) 0.0064(17) Uani 1 2 d SD . . 
O4A O 0.1877(2) -0.0013(2) 0.0664(9) 0.0095(12) Uani 1 1 d . . .
O4B O 0.0654(3) -0.0060(2) -0.2902(8) 0.0145(13) Uani 1 1 d . . .
O5A O 0.1977(2) -0.1156(2) 0.3311(9) 0.0103(10) Uani 1 1 d . . .
O5B O 0.0501(2) -0.1121(2) 0.0590(9) 0.0093(11) Uani 1 1 d . . .
O6A O 0.2009(2) -0.1314(2) -0.1719(8) 0.0114(12) Uani 1 1 d . . .
O6B O 0.0481(2) -0.1397(2) -0.4496(9) 0.0100(12) Uani 1 1 d . . .
O7A O 0.2023(4) -0.2500 0.5334(11) 0.0131(19) Uani 1 2 d S . .
O7B O 0.0470(3) -0.2500 0.2231(11) 0.0117(18) Uani 1 2 d S . .
HA H 0.2356(7) 0.2500 -0.45(3) 0.15(4) Uiso 1 2 d SD . .
HB H 0.0179(19) 0.2500 0.19(3) 0.15(4) Uiso 1 2 d SD . .
 
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
M1A 0.0110(10) 0.0069(10) 0.0074(13) 0.0003(11) 0.0008(11) 0.0016(11)
M2A 0.0090(11) 0.0081(11) 0.0076(13) -0.0002(12) -0.0012(9) 0.0002(11)
M3A 0.0108(16) 0.0082(16) 0.0057(19) 0.000 -0.0033(15) 0.000
M4A 0.0140(9) 0.0159(10) 0.0088(11) 0.0001(9) 0.0045(9) 0.0038(9)
M4B 0.0140(9) 0.0159(10) 0.0088(11) 0.0001(9) 0.0045(9) 0.0038(9)
T1A 0.0073(11) 0.0081(11) 0.0081(14) 0.0009(8) 0.0007(9) -0.0001(9)
T1B 0.0084(11) 0.0068(11) 0.0062(13) -0.0005(8) -0.0008(9) -0.0004(9)
T2A 0.0099(11) 0.0068(11) 0.0067(13) 0.0004(8) -0.0015(9) -0.0004(9)
T2B 0.0080(11) 0.0089(11) 0.0062(13) 0.0000(7) -0.0011(9) -0.0025(9)
O1A 0.013(3) 0.006(3) 0.005(3) -0.0014(20) -0.0013(23) -0.0014(22)
O1B 0.006(2) 0.010(3) 0.005(3) 0.0026(20) -0.0007(21) -0.0016(21)
O2A 0.009(2) 0.011(3) 0.004(3) 0.0004(21) 0.0012(21) -0.0005(22)
O2B 0.010(2) 0.005(3) 0.010(3) 0.0011(20) 0.0024(20) 0.0007(22)
O3A 0.007(4) 0.013(4) 0.011(5) 0.000 0.0003(34) 0.000
O3B 0.010(4) 0.002(3) 0.006(4) 0.000 -0.002(3) 0.000
O4A 0.012(3) 0.008(3) 0.008(3) 0.0035(20) 0.004(2) 0.0015(20)
O4B 0.018(3) 0.013(3) 0.013(3) 0.001(2) -0.002(2) -0.005(2)
O5A 0.012(3) 0.012(3) 0.007(3) -0.001(2) 0.005(2) 0.0014(20)
O5B 0.008(2) 0.009(3) 0.011(3) 0.003(2) -0.002(2) -0.0023(21)
O6A 0.013(3) 0.011(3) 0.009(3) 0.0005(23) 0.001(2) -0.0003(21)
O6B 0.003(2) 0.016(3) 0.011(3) -0.004(2) 0.0026(22) 0.0033(21)
O7A 0.018(4) 0.007(4) 0.014(4) 0.000 -0.006(3) 0.000
O7B 0.011(4) 0.012(4) 0.012(4) 0.000 0.005(3) 0.000
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
 
_diffrn_measured_fraction_theta_max    0.929
_diffrn_reflns_theta_full              29.33
_diffrn_measured_fraction_theta_full   0.929
_refine_diff_density_max    0.570
_refine_diff_density_min   -0.410
_refine_diff_density_rms    0.110
