#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4504369
loop_
_publ_author_name
'Kam, Kinson C.'
'Young, Karen L. M.'
'Cheetham, Anthony K.'
_publ_section_title
;
 Chemical and Structural Diversity in Chiral Magnesium Tartrates and their
 Racemic andMesoAnalogues
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1522
_journal_paper_doi               10.1021/cg070388a
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C4 H8 Mg O8'
_chemical_formula_weight         208.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.529(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.815(4)
_cell_length_b                   7.332(2)
_cell_length_c                   10.033(3)
_cell_measurement_temperature    273(2)
_cell_volume                     740.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5745
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.4994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1274
_reflns_number_total             1551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070388asi20070423_072236.cif
_cod_data_source_block           2-MgDL125-150
_cod_original_cell_volume        740.0(4)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4504369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
C1 C 0.8581(2) 1.0005(3) 0.0639(2) 0.0190(5) Uani 1 1 d
C2 C 0.9236(2) 0.9756(3) 0.2261(2) 0.0177(5) Uani 1 1 d
C3 C 0.6468(2) 0.5601(3) 0.3143(2) 0.0205(5) Uani 1 1 d
C4 C 0.5738(2) 0.7398(3) 0.2590(2) 0.0187(5) Uani 1 1 d
H2 H 0.898(2) 1.068(4) 0.273(3) 0.021(6) Uiso 1 1 d
H3 H 0.871(3) 0.810(5) 0.343(4) 0.049(9) Uiso 1 1 d
H4 H 0.615(2) 0.829(3) 0.329(3) 0.014(5) Uiso 1 1 d
H6 H 0.593(3) 0.887(5) 0.127(3) 0.026(8) Uiso 1 1 d
H71 H 0.899(3) 0.401(6) 0.075(4) 0.046(10) Uiso 1 1 d
H72 H 0.955(9) 0.525(11) 0.165(8) 0.21(5) Uiso 1 1 d
H81 H 0.569(5) 0.217(7) 0.079(5) 0.082(14) Uiso 1 1 d
H82 H 0.660(4) 0.190(6) 0.219(5) 0.073(14) Uiso 1 1 d
Mg Mg 0.74811(7) 0.64989(10) 0.09243(7) 0.0197(2) Uani 1 1 d
O1 O 0.78780(15) 0.8744(2) -0.00965(16) 0.0251(4) Uani 1 1 d
O2 O 0.88087(16) 1.1497(2) 0.01544(17) 0.0248(4) Uani 1 1 d
O3 O 0.87819(15) 0.8090(2) 0.26231(16) 0.0215(4) Uani 1 1 d
O4 O 0.71966(15) 0.4981(2) 0.25264(17) 0.0244(4) Uani 1 1 d
O5 O 0.62848(16) 0.4900(2) 0.41952(18) 0.0282(4) Uani 1 1 d
O6 O 0.58941(15) 0.7868(2) 0.12745(17) 0.0214(4) Uani 1 1 d
O7 O 0.91309(18) 0.4967(3) 0.1007(2) 0.0292(4) Uani 1 1 d
O8 O 0.6191(3) 0.1416(3) 0.1494(3) 0.0554(7) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
O1 C1 O2 125.3(2) . .
O1 C1 C2 118.92(19) . .
O2 C1 C2 115.81(19) . .
O3 C2 C1 107.95(16) . .
O3 C2 C2 110.72(13) . 2_755
C1 C2 C2 110.9(2) . 2_755
O3 C2 H2 107.9(16) . .
C1 C2 H2 110.1(16) . .
C2 C2 H2 109.2(16) 2_755 .
O4 C3 O5 126.1(2) . .
O4 C3 C4 117.84(19) . .
O5 C3 C4 116.01(19) . .
O6 C4 C3 108.78(17) . .
O6 C4 C4 111.1(2) . 2_655
C3 C4 C4 114.61(13) . 2_655
O6 C4 H4 109.9(14) . .
C3 C4 H4 106.6(14) . .
C4 C4 H4 105.7(14) 2_655 .
O5 Mg O1 99.37(7) 4_565 .
O5 Mg O4 99.38(8) 4_565 .
O1 Mg O4 158.63(7) . .
O5 Mg O7 91.72(8) 4_565 .
O1 Mg O7 96.81(8) . .
O4 Mg O7 92.78(8) . .
O5 Mg O3 175.46(7) 4_565 .
O1 Mg O3 76.26(7) . .
O4 Mg O3 85.13(7) . .
O7 Mg O3 87.61(8) . .
O5 Mg O6 94.59(7) 4_565 .
O1 Mg O6 91.88(7) . .
O4 Mg O6 76.48(7) . .
O7 Mg O6 168.30(8) . .
O3 Mg O6 86.85(7) . .
O5 Mg H72 108(2) 4_565 .
O1 Mg H72 97(2) . .
O4 Mg H72 87(2) . .
O7 Mg H72 16.9(19) . .
O3 Mg H72 71(2) . .
O6 Mg H72 154(2) . .
C1 O1 Mg 119.22(14) . .
C2 O3 Mg 117.38(13) . .
C2 O3 H3 114(2) . .
Mg O3 H3 121(2) . .
C3 O4 Mg 119.26(14) . .
C3 O5 Mg 132.96(15) . 4_566
C4 O6 Mg 114.43(13) . .
C4 O6 H6 105(2) . .
Mg O6 H6 115(2) . .
Mg O7 H71 116(3) . .
Mg O7 H72 98(8) . .
H71 O7 H72 127(7) . .
H81 O8 H82 114(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.251(3) .
C1 O2 1.258(3) .
C1 C2 1.528(3) .
C2 O3 1.413(3) .
C2 C2 1.542(4) 2_755
C2 H2 0.92(3) .
C3 O4 1.252(3) .
C3 O5 1.253(3) .
C3 C4 1.532(3) .
C4 O6 1.432(3) .
C4 C4 1.540(4) 2_655
C4 H4 0.94(3) .
Mg O5 2.0218(17) 4_565
Mg O1 2.0652(18) .
Mg O4 2.0687(18) .
Mg O7 2.084(2) .
Mg O3 2.1177(17) .
Mg O6 2.1261(18) .
Mg H72 2.28(9) .
O3 H3 0.84(4) .
O5 Mg 2.0218(17) 4_566
O6 H6 0.73(3) .
O7 H71 0.74(4) .
O7 H72 0.67(8) .
O8 H81 0.90(5) .
O8 H82 0.77(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 O3 -5.2(3) . .
O2 C1 C2 O3 174.97(18) . .
O1 C1 C2 C2 116.21(17) . 2_755
O2 C1 C2 C2 -63.58(19) . 2_755
O4 C3 C4 O6 9.3(3) . .
O5 C3 C4 O6 -171.58(18) . .
O4 C3 C4 C4 134.3(2) . 2_655
O5 C3 C4 C4 -46.6(3) . 2_655
O2 C1 O1 Mg -174.22(17) . .
C2 C1 O1 Mg 6.0(2) . .
O5 Mg O1 C1 177.76(15) 4_565 .
O4 Mg O1 C1 26.7(3) . .
O7 Mg O1 C1 -89.36(17) . .
O3 Mg O1 C1 -3.51(15) . .
O6 Mg O1 C1 82.79(16) . .
C1 C2 O3 Mg 2.2(2) . .
C2 C2 O3 Mg -119.37(19) 2_755 .
O5 Mg O3 C2 16.2(10) 4_565 .
O1 Mg O3 C2 0.28(14) . .
O4 Mg O3 C2 -169.12(15) . .
O7 Mg O3 C2 97.88(15) . .
O6 Mg O3 C2 -92.44(15) . .
O5 C3 O4 Mg -174.42(17) . .
C4 C3 O4 Mg 4.6(2) . .
O5 Mg O4 C3 -103.95(16) 4_565 .
O1 Mg O4 C3 47.1(3) . .
O7 Mg O4 C3 163.84(17) . .
O3 Mg O4 C3 76.48(17) . .
O6 Mg O4 C3 -11.45(16) . .
O4 C3 O5 Mg 35.2(4) . 4_566
C4 C3 O5 Mg -143.82(16) . 4_566
C3 C4 O6 Mg -18.1(2) . .
C4 C4 O6 Mg -145.17(8) 2_655 .
O5 Mg O6 C4 114.81(15) 4_565 .
O1 Mg O6 C4 -145.63(14) . .
O4 Mg O6 C4 16.25(14) . .
O7 Mg O6 C4 -7.6(5) . .
O3 Mg O6 C4 -69.50(15) . .
