 
data_di600
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca Ca0 Mg Mg0 O1.22 O-4.78 Si2 Si0'
_chemical_formula_weight          216.55
 
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'
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg+2'   0.0420   0.0360
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si+2'   0.0720   0.0710
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca+2'   0.2030   0.3060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O-2'   0.0080   0.0060
 '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+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    9.7539(2)
_cell_length_b                    8.9248(2)
_cell_length_c                    5.2545(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.830(2)
_cell_angle_gamma                 90.00
_cell_volume                      440.07(2)
_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     3.269
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              438
_exptl_absorpt_coefficient_mu     0.891
_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      0.71073
_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             4851
_diffrn_reflns_av_R_equivalents   0.0293
_diffrn_reflns_av_sigmaI/netI     0.0203
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          3.15
_diffrn_reflns_theta_max          40.03
_reflns_number_total              1368
_reflns_number_gt                 1215
_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 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)+(0.0421P)²+0.0137P] 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          1368
_refine_ls_number_parameters      53
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0320
_refine_ls_R_factor_gt            0.0266
_refine_ls_wR_factor_ref          0.0689
_refine_ls_wR_factor_gt           0.0664
_refine_ls_goodness_of_fit_ref    1.124
_refine_ls_restrained_S_all       1.123
_refine_ls_shift/su_max           0.039
_refine_ls_shift/su_mean          0.003
 
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
CaM2 Ca+2 0.0000 0.30156(3) 0.2500 0.00881(6) Uani 1 2 d S . .
MgM1 Mg+2 0.0000 0.90828(5) 0.2500 0.00646(9) Uani 1 2 d S . .
Si Si+2 0.28618(3) 0.09337(3) 0.22908(5) 0.00531(6) Uani 1 1 d . . .
O1 O 0.11573(7) 0.08732(7) 0.14225(12) 0.00677(11) Uani 0.161(4) 1 d P . .
O1A O-2 0.11573(7) 0.08732(7) 0.14225(12) 0.00677(11) Uani 0.839(4) 1 d P . .
O2 O 0.36139(7) 0.24991(7) 0.31895(13) 0.00853(11) Uani 0.307(4) 1 d P . .
O2A O-2 0.36139(7) 0.24991(7) 0.31895(13) 0.00853(11) Uani 0.693(4) 1 d P . .
O3 O 0.35076(7) 0.01773(8) -0.00517(12) 0.00773(11) Uani 0.301(4) 1 d P . .
O3A O-2 0.35076(7) 0.01773(8) -0.00517(12) 0.00773(11) Uani 0.699(4) 1 d P . .
 
 
_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.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
CaM2 O2 2.3448(7) 8_455 ?
CaM2 O2 2.3448(7) 7_556 ?
CaM2 O1 2.3663(7) . ?
CaM2 O1 2.3663(7) 2 ?
CaM2 O3 2.5639(7) 4 ?
CaM2 O3 2.5639(7) 3_455 ?
CaM2 O3 2.7197(7) 7 ?
CaM2 O3 2.7197(7) 8_456 ?
CaM2 Si 3.0995(3) 8_455 ?
CaM2 MgM1 3.2264(3) 5_565 ?
CaM2 MgM1 3.2264(3) 5_566 ?
MgM1 O2 2.0552(7) 3_455 ?
MgM1 O2 2.0552(7) 4 ?
MgM1 O1 2.0626(6) 5_565 ?
MgM1 O1 2.0626(6) 6_566 ?
MgM1 O1 2.1206(7) 1_565 ?
MgM1 O1 2.1206(7) 2_565 ?
MgM1 MgM1 3.0956(5) 5_576 ?
MgM1 MgM1 3.0956(5) 5_575 ?
MgM1 Si 3.2086(3) 5_565 ?
MgM1 Si 3.2086(3) 6_566 ?
MgM1 CaM2 3.2264(3) 5_565 ?
MgM1 CaM2 3.2264(3) 5_566 ?
Si O2 1.5888(7) . ?
Si O1 1.6004(7) . ?
Si O3 1.6705(6) . ?
Si O3 1.6881(7) 6_556 ?
Si O3A 1.6881(7) 6_556 ?
Si CaM2 3.0995(3) 7_556 ?
Si MgM1 3.2086(3) 5_565 ?
Si CaM2 3.3195(3) 3_545 ?
O1 MgM1 2.0626(6) 5_565 ?
O1 MgM1 2.1206(7) 1_545 ?
O2 MgM1 2.0552(7) 3_545 ?
O2 CaM2 2.3448(7) 7_556 ?
O3 Si 1.6881(7) 6 ?
O3 O3 2.64623(19) 6 ?
O3 O3 2.64623(19) 6_556 ?
O3 CaM2 2.7197(7) 7 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 CaM2 O2 157.40(3) 8_455 7_556 ?
O2 CaM2 O1 78.32(2) 8_455 . ?
O2 CaM2 O1 83.44(2) 7_556 . ?
O2 CaM2 O1 83.44(2) 8_455 2 ?
O2 CaM2 O1 78.32(2) 7_556 2 ?
O1 CaM2 O1 72.19(3) . 2 ?
O2 CaM2 O3 138.42(2) 8_455 4 ?
O2 CaM2 O3 63.05(2) 7_556 4 ?
O1 CaM2 O3 119.56(2) . 4 ?
O1 CaM2 O3 136.28(2) 2 4 ?
O2 CaM2 O3 63.05(2) 8_455 3_455 ?
O2 CaM2 O3 138.42(2) 7_556 3_455 ?
O1 CaM2 O3 136.28(2) . 3_455 ?
O1 CaM2 O3 119.56(2) 2 3_455 ?
O3 CaM2 O3 82.40(3) 4 3_455 ?
O2 CaM2 O3 84.33(2) 8_455 7 ?
O2 CaM2 O3 109.34(2) 7_556 7 ?
O1 CaM2 O3 90.81(2) . 7 ?
O1 CaM2 O3 160.76(2) 2 7 ?
O3 CaM2 O3 60.025(11) 4 7 ?
O3 CaM2 O3 66.87(2) 3_455 7 ?
O2 CaM2 O3 109.34(2) 8_455 8_456 ?
O2 CaM2 O3 84.33(2) 7_556 8_456 ?
O1 CaM2 O3 160.76(2) . 8_456 ?
O1 CaM2 O3 90.81(2) 2 8_456 ?
O3 CaM2 O3 66.87(2) 4 8_456 ?
O3 CaM2 O3 60.025(11) 3_455 8_456 ?
O3 CaM2 O3 107.26(3) 7 8_456 ?
O2 CaM2 Si 30.058(16) 8_455 8_455 ?
O2 CaM2 Si 169.761(18) 7_556 8_455 ?
O1 CaM2 Si 106.449(16) . 8_455 ?
O1 CaM2 Si 101.875(17) 2 8_455 ?
O3 CaM2 Si 112.547(17) 4 8_455 ?
O3 CaM2 Si 32.993(15) 3_455 8_455 ?
O3 CaM2 Si 73.793(15) 7 8_455 ?
O3 CaM2 Si 85.428(15) 8_456 8_455 ?
O2 CaM2 MgM1 39.448(16) 8_455 5_565 ?
O2 CaM2 MgM1 123.007(19) 7_556 5_565 ?
O1 CaM2 MgM1 39.662(16) . 5_565 ?
O1 CaM2 MgM1 80.315(17) 2 5_565 ?
O3 CaM2 MgM1 137.433(14) 4 5_565 ?
O3 CaM2 MgM1 97.876(15) 3_455 5_565 ?
O3 CaM2 MgM1 80.802(14) 7 5_565 ?
O3 CaM2 MgM1 148.025(14) 8_456 5_565 ?
Si CaM2 MgM1 66.794(7) 8_455 5_565 ?
O2 CaM2 MgM1 123.007(19) 8_455 5_566 ?
O2 CaM2 MgM1 39.448(16) 7_556 5_566 ?
O1 CaM2 MgM1 80.315(17) . 5_566 ?
O1 CaM2 MgM1 39.662(16) 2 5_566 ?
O3 CaM2 MgM1 97.876(15) 4 5_566 ?
O3 CaM2 MgM1 137.433(14) 3_455 5_566 ?
O3 CaM2 MgM1 148.025(14) 7 5_566 ?
O3 CaM2 MgM1 80.802(14) 8_456 5_566 ?
Si CaM2 MgM1 138.181(6) 8_455 5_566 ?
MgM1 CaM2 MgM1 109.035(15) 5_565 5_566 ?
O2 MgM1 O2 93.10(4) 3_455 4 ?
O2 MgM1 O1 88.98(3) 3_455 5_565 ?
O2 MgM1 O1 92.52(3) 4 5_565 ?
O2 MgM1 O1 92.52(3) 3_455 6_566 ?
O2 MgM1 O1 88.98(3) 4 6_566 ?
O1 MgM1 O1 177.82(4) 5_565 6_566 ?
O2 MgM1 O1 171.47(3) 3_455 1_565 ?
O2 MgM1 O1 92.72(3) 4 1_565 ?
O1 MgM1 O1 84.55(3) 5_565 1_565 ?
O1 MgM1 O1 93.80(3) 6_566 1_565 ?
O2 MgM1 O1 92.72(3) 3_455 2_565 ?
O2 MgM1 O1 171.47(3) 4 2_565 ?
O1 MgM1 O1 93.80(3) 5_565 2_565 ?
O1 MgM1 O1 84.55(3) 6_566 2_565 ?
O1 MgM1 O1 82.21(4) 1_565 2_565 ?
O2 MgM1 MgM1 93.543(19) 3_455 5_576 ?
O2 MgM1 MgM1 131.73(2) 4 5_576 ?
O1 MgM1 MgM1 135.34(3) 5_565 5_576 ?
O1 MgM1 MgM1 42.994(17) 6_566 5_576 ?
O1 MgM1 MgM1 87.21(2) 1_565 5_576 ?
O1 MgM1 MgM1 41.551(19) 2_565 5_576 ?
O2 MgM1 MgM1 131.73(2) 3_455 5_575 ?
O2 MgM1 MgM1 93.543(19) 4 5_575 ?
O1 MgM1 MgM1 42.994(17) 5_565 5_575 ?
O1 MgM1 MgM1 135.34(3) 6_566 5_575 ?
O1 MgM1 MgM1 41.551(19) 1_565 5_575 ?
O1 MgM1 MgM1 87.21(2) 2_565 5_575 ?
MgM1 MgM1 MgM1 116.14(3) 5_576 5_575 ?
O2 MgM1 Si 70.23(2) 3_455 5_565 ?
O2 MgM1 Si 109.38(2) 4 5_565 ?
O1 MgM1 Si 25.080(18) 5_565 5_565 ?
O1 MgM1 Si 154.943(18) 6_566 5_565 ?
O1 MgM1 Si 101.92(2) 1_565 5_565 ?
O1 MgM1 Si 78.485(19) 2_565 5_565 ?
MgM1 MgM1 Si 117.831(11) 5_576 5_565 ?
MgM1 MgM1 Si 62.483(5) 5_575 5_565 ?
O2 MgM1 Si 109.38(2) 3_455 6_566 ?
O2 MgM1 Si 70.23(2) 4 6_566 ?
O1 MgM1 Si 154.943(18) 5_565 6_566 ?
O1 MgM1 Si 25.080(18) 6_566 6_566 ?
O1 MgM1 Si 78.485(19) 1_565 6_566 ?
O1 MgM1 Si 101.92(2) 2_565 6_566 ?
MgM1 MgM1 Si 62.482(5) 5_576 6_566 ?
MgM1 MgM1 Si 117.831(11) 5_575 6_566 ?
Si MgM1 Si 179.476(18) 5_565 6_566 ?
O2 MgM1 CaM2 83.71(2) 3_455 5_565 ?
O2 MgM1 CaM2 46.46(2) 4 5_565 ?
O1 MgM1 CaM2 47.074(18) 5_565 5_565 ?
O1 MgM1 CaM2 134.68(2) 6_566 5_565 ?
O1 MgM1 CaM2 95.839(17) 1_565 5_565 ?
O1 MgM1 CaM2 140.628(18) 2_565 5_565 ?
MgM1 MgM1 CaM2 176.45(2) 5_576 5_565 ?
MgM1 MgM1 CaM2 67.412(9) 5_575 5_565 ?
Si MgM1 CaM2 63.368(6) 5_565 5_565 ?
Si MgM1 CaM2 116.293(9) 6_566 5_565 ?
O2 MgM1 CaM2 46.46(2) 3_455 5_566 ?
O2 MgM1 CaM2 83.71(2) 4 5_566 ?
O1 MgM1 CaM2 134.68(2) 5_565 5_566 ?
O1 MgM1 CaM2 47.074(19) 6_566 5_566 ?
O1 MgM1 CaM2 140.628(18) 1_565 5_566 ?
O1 MgM1 CaM2 95.839(17) 2_565 5_566 ?
MgM1 MgM1 CaM2 67.412(9) 5_576 5_566 ?
MgM1 MgM1 CaM2 176.45(2) 5_575 5_566 ?
Si MgM1 CaM2 116.292(9) 5_565 5_566 ?
Si MgM1 CaM2 63.368(6) 6_566 5_566 ?
CaM2 MgM1 CaM2 109.035(15) 5_565 5_566 ?
O2 Si O1 118.29(4) . . ?
O2 Si O3 109.76(3) . . ?
O1 Si O3 110.34(4) . . ?
O2 Si O3 103.46(4) . 6_556 ?
O1 Si O3 109.89(3) . 6_556 ?
O3 Si O3 103.98(2) . 6_556 ?
O2 Si O3A 103.46(4) . 6_556 ?
O1 Si O3A 109.89(3) . 6_556 ?
O3 Si O3A 103.98(2) . 6_556 ?
O3 Si O3A 0.00(5) 6_556 6_556 ?
O2 Si CaM2 47.67(3) . 7_556 ?
O1 Si CaM2 131.18(3) . 7_556 ?
O3 Si CaM2 118.35(3) . 7_556 ?
O3 Si CaM2 55.79(2) 6_556 7_556 ?
O3A Si CaM2 55.79(2) 6_556 7_556 ?
O2 Si MgM1 118.01(3) . 5_565 ?
O1 Si MgM1 33.11(2) . 5_565 ?
O3 Si MgM1 80.93(2) . 5_565 ?
O3 Si MgM1 134.01(3) 6_556 5_565 ?
O3A Si MgM1 134.01(3) 6_556 5_565 ?
CaM2 Si MgM1 157.824(11) 7_556 5_565 ?
O2 Si CaM2 116.43(3) . 3_545 ?
O1 Si CaM2 125.27(2) . 3_545 ?
O3 Si CaM2 49.27(2) . 3_545 ?
O3 Si CaM2 54.73(2) 6_556 3_545 ?
O3A Si CaM2 54.73(2) 6_556 3_545 ?
CaM2 Si CaM2 86.720(8) 7_556 3_545 ?
MgM1 Si CaM2 115.256(10) 5_565 3_545 ?
O2 Si CaM2 79.94(3) . . ?
O1 Si CaM2 39.18(2) . . ?
O3 Si CaM2 136.63(3) . . ?
O3 Si CaM2 114.91(2) 6_556 . ?
O3A Si CaM2 114.91(2) 6_556 . ?
CaM2 Si CaM2 99.653(7) 7_556 . ?
MgM1 Si CaM2 58.573(7) 5_565 . ?
CaM2 Si CaM2 161.303(10) 3_545 . ?
Si O1 MgM1 121.80(4) . 5_565 ?
Si O1 MgM1 122.45(4) . 1_545 ?
MgM1 O1 MgM1 95.45(3) 5_565 1_545 ?
Si O1 CaM2 115.52(3) . . ?
MgM1 O1 CaM2 93.26(3) 5_565 . ?
MgM1 O1 CaM2 102.80(3) 1_545 . ?
Si O2 MgM1 145.59(4) . 3_545 ?
Si O2 CaM2 102.28(3) . 7_556 ?
MgM1 O2 CaM2 94.09(3) 3_545 7_556 ?
Si O3 Si 135.74(4) . 6 ?
Si O3 O3 151.88(4) . 6 ?
Si O3 O3 37.78(2) 6 6 ?
Si O3 O3 38.247(19) . 6_556 ?
Si O3 O3 130.54(4) 6 6_556 ?
O3 O3 O3 166.27(6) 6 6_556 ?
Si O3 CaM2 117.84(3) . 7 ?
Si O3 CaM2 94.83(3) 6 7 ?
O3 O3 CaM2 57.07(2) 6 7 ?
O3 O3 CaM2 133.27(3) 6_556 7 ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              40.03
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    1.646
_refine_diff_density_min   -0.392
_refine_diff_density_rms    0.150
