#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504374.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_4504374
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 H10 Mg O9'
_chemical_formula_weight         226.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0616(14)
_cell_length_b                   11.2358(16)
_cell_length_c                   14.920(2)
_cell_measurement_temperature    273(2)
_cell_volume                     1686.7(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 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8062
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1812
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0575
_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)+(0.0500P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                1286
_reflns_number_total             1812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070388asi20070423_072236.cif
_cod_data_source_block           7-MgM125-150
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4504374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
C1 C 0.0571(3) 0.5099(3) 0.2576(2) 0.0229(6) Uani 1 1 d .
C2 C 0.1936(3) 0.4563(2) 0.2400(2) 0.0209(6) Uani 1 1 d .
C3 C 0.1867(3) 0.3192(2) 0.2298(2) 0.0210(6) Uani 1 1 d .
C4 C 0.1080(3) 0.2852(2) 0.14673(19) 0.0229(6) Uani 1 1 d .
H2 H 0.246(3) 0.475(3) 0.292(2) 0.020(7) Uiso 1 1 d .
H3 H 0.143(3) 0.289(2) 0.2810(18) 0.012(7) Uiso 1 1 d .
H31 H 0.330(4) 0.512(3) 0.166(3) 0.049(12) Uiso 1 1 d .
H41 H 0.368(3) 0.285(3) 0.261(3) 0.043(11) Uiso 1 1 d .
H71 H -0.005(4) 0.852(4) 0.094(3) 0.050(12) Uiso 1 1 d .
H72 H -0.041(5) 0.776(4) 0.023(3) 0.069(15) Uiso 1 1 d .
H81 H 0.088(5) 0.609(4) -0.058(3) 0.077(15) Uiso 1 1 d .
H82 H 0.170(6) 0.534(5) -0.027(4) 0.09(2) Uiso 1 1 d .
H91 H 0.357(3) 0.401(13) 0.932(9) 0.39(6) Uiso 1 1 d D
H92 H 0.272(14) 0.321(6) 0.957(11) 0.39(6) Uiso 1 1 d D
Mg Mg 0.14375(9) 0.65762(9) 0.11325(6) 0.0235(3) Uani 1 1 d .
O1 O 0.01023(19) 0.58072(18) 0.20163(14) 0.0274(5) Uani 1 1 d .
O2 O 0.0018(2) 0.48110(19) 0.33037(14) 0.0279(5) Uani 1 1 d .
O3 O 0.2456(2) 0.50862(18) 0.16054(13) 0.0257(5) Uani 1 1 d .
O4 O 0.3159(2) 0.27054(19) 0.22021(14) 0.0258(5) Uani 1 1 d .
O5 O 0.1697(2) 0.23504(18) 0.08358(13) 0.0270(5) Uani 1 1 d .
O6 O -0.01281(19) 0.31203(19) 0.14573(14) 0.0274(5) Uani 1 1 d .
O7 O 0.0134(2) 0.7832(2) 0.06396(17) 0.0344(6) Uani 1 1 d .
O8 O 0.1343(3) 0.5814(3) -0.00771(18) 0.0440(7) Uani 1 1 d .
O9 O 0.2729(4) 0.3898(3) 0.9334(2) 0.0803(11) Uani 1 1 d 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 125.0(3) . .
O1 C1 C2 118.6(3) . .
O2 C1 C2 116.4(3) . .
O1 C1 Mg 40.44(14) . .
O2 C1 Mg 158.8(2) . .
C2 C1 Mg 79.90(16) . .
O3 C2 C1 108.1(2) . .
O3 C2 C3 110.2(2) . .
C1 C2 C3 111.7(2) . .
O3 C2 H2 112.2(18) . .
C1 C2 H2 106.0(17) . .
C3 C2 H2 108.6(17) . .
O4 C3 C4 107.4(2) . .
O4 C3 C2 110.6(2) . .
C4 C3 C2 110.7(2) . .
O4 C3 H3 111.6(16) . .
C4 C3 H3 109.2(16) . .
C2 C3 H3 107.4(17) . .
O6 C4 O5 125.2(3) . .
O6 C4 C3 117.0(3) . .
O5 C4 C3 117.7(3) . .
O8 Mg O7 86.62(12) . .
O8 Mg O1 111.39(11) . .
O7 Mg O1 95.73(10) . .
O8 Mg O4 164.48(12) . 8_665
O7 Mg O4 88.86(10) . 8_665
O1 Mg O4 83.82(9) . 8_665
O8 Mg O3 89.13(11) . .
O7 Mg O3 169.21(11) . .
O1 Mg O3 76.61(9) . .
O4 Mg O3 97.72(9) 8_665 .
O8 Mg O5 91.71(11) . 8_665
O7 Mg O5 102.03(10) . 8_665
O1 Mg O5 151.66(9) . 8_665
O4 Mg O5 74.73(9) 8_665 8_665
O3 Mg O5 87.99(9) . 8_665
O8 Mg C1 114.64(11) . .
O7 Mg C1 118.20(10) . .
O1 Mg C1 22.97(8) . .
O4 Mg C1 80.52(9) 8_665 .
O3 Mg C1 55.12(8) . .
O5 Mg C1 131.88(9) 8_665 .
C1 O1 Mg 116.58(19) . .
C2 O3 Mg 115.67(17) . .
C2 O3 H31 107(3) . .
Mg O3 H31 119(3) . .
C3 O4 Mg 119.45(18) . 8_655
C3 O4 H41 116(3) . .
Mg O4 H41 124(3) 8_655 .
C4 O5 Mg 117.65(18) . 8_655
Mg O7 H71 123(2) . .
Mg O7 H72 128(3) . .
H71 O7 H72 108(4) . .
Mg O8 H81 127(3) . .
Mg O8 H82 132(5) . .
H81 O8 H82 100(5) . .
H91 O9 H92 99.0(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.246(3) .
C1 O2 1.262(3) .
C1 C2 1.522(4) .
C1 Mg 2.856(3) .
C2 O3 1.423(3) .
C2 C3 1.549(4) .
C2 H2 0.96(3) .
C3 O4 1.418(4) .
C3 C4 1.519(4) .
C3 H3 0.94(3) .
C4 O6 1.252(3) .
C4 O5 1.261(3) .
Mg O8 2.000(3) .
Mg O7 2.062(3) .
Mg O1 2.071(2) .
Mg O4 2.079(2) 8_665
Mg O3 2.086(2) .
Mg O5 2.116(2) 8_665
O3 H31 0.85(4) .
O4 Mg 2.079(2) 8_655
O4 H41 0.82(4) .
O5 Mg 2.116(2) 8_655
O7 H71 0.91(4) .
O7 H72 0.82(5) .
O8 H81 0.94(5) .
O8 H82 0.70(6) .
O9 H91 0.856(11) .
O9 H92 0.852(10) .
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 4.1(3) . .
O2 C1 C2 O3 -173.8(2) . .
Mg C1 C2 O3 -8.08(18) . .
O1 C1 C2 C3 -117.3(3) . .
O2 C1 C2 C3 64.8(3) . .
Mg C1 C2 C3 -129.5(2) . .
O3 C2 C3 O4 64.1(3) . .
C1 C2 C3 O4 -175.6(2) . .
O3 C2 C3 C4 -54.8(3) . .
C1 C2 C3 C4 65.5(3) . .
O4 C3 C4 O6 174.4(2) . .
C2 C3 C4 O6 -64.8(3) . .
O4 C3 C4 O5 -7.2(3) . .
C2 C3 C4 O5 113.6(3) . .
O1 C1 Mg O8 -86.9(2) . .
O2 C1 Mg O8 -141.3(6) . .
C2 C1 Mg O8 76.50(19) . .
O1 C1 Mg O7 13.0(2) . .
O2 C1 Mg O7 -41.4(6) . .
C2 C1 Mg O7 176.42(16) . .
O2 C1 Mg O1 -54.4(6) . .
C2 C1 Mg O1 163.4(3) . .
O1 C1 Mg O4 96.6(2) . 8_665
O2 C1 Mg O4 42.2(6) . 8_665
C2 C1 Mg O4 -100.03(16) . 8_665
O1 C1 Mg O3 -157.0(2) . .
O2 C1 Mg O3 148.6(6) . .
C2 C1 Mg O3 6.38(15) . .
O1 C1 Mg O5 156.0(2) . 8_665
O2 C1 Mg O5 101.6(6) . 8_665
C2 C1 Mg O5 -40.6(2) . 8_665
O2 C1 O1 Mg 159.0(2) . .
C2 C1 O1 Mg -18.7(3) . .
O8 Mg O1 C1 102.9(2) . .
O7 Mg O1 C1 -168.5(2) . .
O4 Mg O1 C1 -80.3(2) 8_665 .
O3 Mg O1 C1 19.2(2) . .
O5 Mg O1 C1 -39.6(3) 8_665 .
C1 C2 O3 Mg 12.1(3) . .
C3 C2 O3 Mg 134.51(19) . .
O8 Mg O3 C2 -128.7(2) . .
O7 Mg O3 C2 -62.0(6) . .
O1 Mg O3 C2 -16.47(19) . .
O4 Mg O3 C2 65.3(2) 8_665 .
O5 Mg O3 C2 139.55(19) 8_665 .
C1 Mg O3 C2 -7.46(17) . .
C4 C3 O4 Mg -7.0(3) . 8_655
C2 C3 O4 Mg -127.9(2) . 8_655
O6 C4 O5 Mg -163.8(2) . 8_655
C3 C4 O5 Mg 18.0(3) . 8_655
