#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:57:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178797 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/51/4105179.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_4105179
loop_
_publ_author_name
'Leah N. Appelhans'
'Monica Kosa'
'A. V. Radha'
'Petra Simoncic'
'Alexandra Navrotsky'
'Michele Parrinello'
'Anthony K. Cheetham'
_publ_contact_author_address
;
Department of Materials Science and Metallurgy
University of Cambridge
Cambridge CB2 3QZ, UK
;
_publ_contact_author_email       akc30@cam.ac.uk
_publ_contact_author_name        'Anthony K. Cheetham'
_publ_contact_author_phone       '+44 01223-767061'
_publ_section_title
;
 Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and
 Their Racemic and Meso Analogues: Synthetic, Structural, Computational,
 and Calorimetric Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15375
_journal_page_last               15386
_journal_paper_doi               10.1021/ja905690t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C4 H12 O10 Sr'
_chemical_formula_weight         307.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.196(2)
_cell_angle_beta                 106.402(2)
_cell_angle_gamma                107.052(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4031(6)
_cell_length_b                   8.4315(8)
_cell_length_c                   10.4933(10)
_cell_measurement_temperature    298(2)
_cell_volume                     510.20(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4277
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    5.323
_exptl_absorpt_correction_T_max  0.5713
_exptl_absorpt_correction_T_min  0.3734
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker ShelXtl Psiscan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0302
_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)+(0.0355P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                1701
_reflns_number_total             2003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905690t_si_002_06.cif
_cod_data_source_block           dlsrtpsi
_cod_database_code               4105179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Sr1 Sr 0.16013(5) 0.30389(4) 0.22554(3) 0.02419(12) Uani 1 1 d .
O1 O -0.1110(4) 0.1856(3) -0.0171(3) 0.0361(6) Uani 1 1 d D
H5 H -0.198(6) 0.089(3) -0.048(4) 0.054 Uiso 1 1 d D
H6 H -0.196(6) 0.238(4) -0.043(4) 0.054 Uiso 1 1 d D
O2 O -0.1988(4) 0.1142(3) 0.2728(3) 0.0355(6) Uani 1 1 d D
H7 H -0.252(7) 0.015(3) 0.245(4) 0.053 Uiso 1 1 d D
H8 H -0.200(7) 0.127(5) 0.348(2) 0.053 Uiso 1 1 d D
O3 O 0.3204(4) 0.1356(4) 0.4017(3) 0.0421(7) Uani 1 1 d D
H9 H 0.265(7) 0.043(3) 0.415(5) 0.063 Uiso 1 1 d D
H10 H 0.454(4) 0.152(6) 0.433(4) 0.063 Uiso 1 1 d D
O4 O 0.3739(4) 0.1490(3) 0.1090(2) 0.0335(6) Uani 1 1 d D
H11 H 0.494(4) 0.150(6) 0.157(4) 0.050 Uiso 1 1 d D
H12 H 0.398(7) 0.179(5) 0.043(3) 0.050 Uiso 1 1 d D
O5 O 0.1799(4) 0.5291(3) 0.4108(2) 0.0290(5) Uani 1 1 d .
O6 O 0.1986(4) 0.7971(3) 0.4630(2) 0.0301(5) Uani 1 1 d .
O7 O -0.1185(4) 0.4830(3) 0.1689(2) 0.0283(6) Uani 1 1 d .
H3 H -0.159(6) 0.492(5) 0.101(4) 0.034 Uiso 1 1 d .
O8 O 0.5968(4) 0.4742(3) 0.3316(2) 0.0268(5) Uani 1 1 d .
H4 H 0.663(6) 0.474(5) 0.404(4) 0.032 Uiso 1 1 d .
O9 O 0.3397(4) 0.5297(3) 0.1062(2) 0.0344(6) Uani 1 1 d .
O10 O 0.5772(4) 0.7907(3) 0.1338(2) 0.0344(6) Uani 1 1 d .
C1 C 0.1152(5) 0.6530(4) 0.3882(3) 0.0240(7) Uani 1 1 d .
C2 C -0.0837(5) 0.6326(4) 0.2584(3) 0.0221(7) Uani 1 1 d .
H1 H -0.043(5) 0.725(5) 0.220(3) 0.026 Uiso 1 1 d .
C3 C 0.6964(5) 0.6271(4) 0.2920(3) 0.0218(7) Uani 1 1 d .
H2 H 0.743(5) 0.714(4) 0.367(3) 0.026 Uiso 1 1 d .
C4 C 0.5218(5) 0.6504(4) 0.1675(3) 0.0232(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'
Sr Sr -1.5307 3.2498 '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
O5 Sr1 O9 90.80(8) . .
O5 Sr1 O1 132.74(7) . .
O9 Sr1 O1 79.92(8) . .
O5 Sr1 O2 86.38(8) . .
O9 Sr1 O2 150.26(8) . .
O1 Sr1 O2 80.41(8) . .
O5 Sr1 O8 75.81(7) . .
O9 Sr1 O8 61.88(7) . .
O1 Sr1 O8 133.83(8) . .
O2 Sr1 O8 144.44(8) . .
O5 Sr1 O3 91.63(9) . .
O9 Sr1 O3 134.69(8) . .
O1 Sr1 O3 127.24(9) . .
O2 Sr1 O3 75.02(8) . .
O8 Sr1 O3 75.00(8) . .
O5 Sr1 O4 148.94(7) . .
O9 Sr1 O4 79.22(8) . .
O1 Sr1 O4 74.75(8) . .
O2 Sr1 O4 116.45(9) . .
O8 Sr1 O4 73.54(8) . .
O3 Sr1 O4 75.78(9) . .
O5 Sr1 O7 60.87(7) . .
O9 Sr1 O7 73.65(8) . .
O1 Sr1 O7 72.10(8) . .
O2 Sr1 O7 79.20(8) . .
O8 Sr1 O7 116.15(8) . .
O3 Sr1 O7 143.33(8) . .
O4 Sr1 O7 140.06(8) . .
O5 Sr1 C4 79.26(8) . .
O9 Sr1 C4 18.34(7) . .
O1 Sr1 C4 98.21(8) . .
O2 Sr1 C4 159.07(8) . .
O8 Sr1 C4 45.31(7) . .
O3 Sr1 C4 120.17(8) . .
O4 Sr1 C4 82.81(8) . .
O7 Sr1 C4 80.53(8) . .
O5 Sr1 C1 17.87(7) . .
O9 Sr1 C1 78.73(8) . .
O1 Sr1 C1 116.78(8) . .
O2 Sr1 C1 90.58(8) . .
O8 Sr1 C1 81.81(7) . .
O3 Sr1 C1 109.49(9) . .
O4 Sr1 C1 152.61(8) . .
O7 Sr1 C1 44.86(7) . .
C4 Sr1 C1 71.26(7) . .
O5 Sr1 H6 118.5(6) . .
O9 Sr1 H6 75.9(8) . .
O1 Sr1 H6 14.4(5) . .
O2 Sr1 H6 79.6(8) . .
O8 Sr1 H6 136.0(8) . .
O3 Sr1 H6 138.9(6) . .
O4 Sr1 H6 87.7(6) . .
O7 Sr1 H6 57.8(5) . .
C4 Sr1 H6 93.9(7) . .
C1 Sr1 H6 102.4(5) . .
Sr1 O1 H5 127(3) . .
Sr1 O1 H6 114(3) . .
H5 O1 H6 101(3) . .
Sr1 O2 H7 123(3) . .
Sr1 O2 H8 117(3) . .
H7 O2 H8 105(3) . .
Sr1 O3 H9 132(3) . .
Sr1 O3 H10 122(3) . .
H9 O3 H10 102(5) . .
Sr1 O4 H11 115(3) . .
Sr1 O4 H12 117(3) . .
H11 O4 H12 105(4) . .
C1 O5 Sr1 123.5(2) . .
C2 O7 Sr1 121.49(17) . .
C2 O7 H3 110(3) . .
Sr1 O7 H3 118(3) . .
C3 O8 Sr1 121.13(17) . .
C3 O8 H4 111(3) . .
Sr1 O8 H4 121(3) . .
C4 O9 Sr1 122.0(2) . .
O5 C1 O6 126.0(3) . .
O5 C1 C2 118.7(3) . .
O6 C1 C2 115.3(3) . .
O5 C1 Sr1 38.59(15) . .
O6 C1 Sr1 153.1(2) . .
C2 C1 Sr1 84.66(18) . .
O7 C2 C3 111.4(3) . 1_455
O7 C2 C1 108.8(3) . .
C3 C2 C1 110.4(3) 1_455 .
O7 C2 H1 110(2) . .
C3 C2 H1 108(2) 1_455 .
C1 C2 H1 108(2) . .
O8 C3 C4 109.7(2) . .
O8 C3 C2 112.6(3) . 1_655
C4 C3 C2 108.6(3) . 1_655
O8 C3 H2 107(2) . .
C4 C3 H2 113(2) . .
C2 C3 H2 105.8(19) 1_655 .
O10 C4 O9 125.1(3) . .
O10 C4 C3 115.8(3) . .
O9 C4 C3 119.1(3) . .
O10 C4 Sr1 155.8(2) . .
O9 C4 Sr1 39.70(15) . .
C3 C4 Sr1 83.08(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O5 2.541(2) .
Sr1 O9 2.544(2) .
Sr1 O1 2.554(2) .
Sr1 O2 2.592(2) .
Sr1 O8 2.592(2) .
Sr1 O3 2.596(3) .
Sr1 O4 2.604(3) .
Sr1 O7 2.639(2) .
Sr1 C4 3.379(3) .
Sr1 C1 3.395(3) .
Sr1 H6 2.97(4) .
O1 H5 0.812(18) .
O1 H6 0.805(18) .
O2 H7 0.795(18) .
O2 H8 0.788(18) .
O3 H9 0.801(19) .
O3 H10 0.790(19) .
O4 H11 0.791(19) .
O4 H12 0.797(19) .
O5 C1 1.250(4) .
O6 C1 1.260(4) .
O7 C2 1.423(4) .
O7 H3 0.70(4) .
O8 C3 1.416(4) .
O8 H4 0.76(4) .
O9 C4 1.253(4) .
O10 C4 1.245(4) .
C1 C2 1.535(4) .
C2 C3 1.534(4) 1_455
C2 H1 0.92(4) .
C3 C4 1.532(4) .
C3 C2 1.534(4) 1_655
C3 H2 0.94(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H3 O9 0.70(4) 2.12(4) 2.811(3) 168(4) 2_565
O8 H4 O5 0.76(4) 1.93(4) 2.684(3) 178(4) 2_666
O1 H5 O4 0.812(18) 1.937(18) 2.743(4) 172(4) 2
O2 H7 O10 0.795(18) 1.95(2) 2.726(4) 165(4) 1_445
O2 H8 O6 0.788(18) 2.025(18) 2.805(3) 170(4) 2_566
O3 H10 O6 0.790(19) 2.07(2) 2.860(3) 173(5) 2_666
O4 H11 O2 0.791(19) 2.12(2) 2.904(4) 172(4) 1_655
O4 H12 O10 0.797(19) 1.94(2) 2.728(3) 170(5) 2_665
O3 H9 O6 0.801(19) 2.13(2) 2.912(4) 167(5) 1_545
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
O9 Sr1 O5 C1 47.1(2) . .
O1 Sr1 O5 C1 -29.8(3) . .
O2 Sr1 O5 C1 -103.2(2) . .
O8 Sr1 O5 C1 107.8(2) . .
O3 Sr1 O5 C1 -178.1(2) . .
O4 Sr1 O5 C1 117.3(2) . .
O7 Sr1 O5 C1 -23.6(2) . .
C4 Sr1 O5 C1 61.5(2) . .
O5 Sr1 O7 C2 13.4(2) . .
O9 Sr1 O7 C2 -87.0(2) . .
O1 Sr1 O7 C2 -171.5(2) . .
O2 Sr1 O7 C2 105.2(2) . .
O8 Sr1 O7 C2 -40.7(2) . .
O3 Sr1 O7 C2 59.4(3) . .
O4 Sr1 O7 C2 -136.2(2) . .
C4 Sr1 O7 C2 -69.6(2) . .
C1 Sr1 O7 C2 3.34(19) . .
O5 Sr1 O8 C3 -82.9(2) . .
O9 Sr1 O8 C3 15.9(2) . .
O1 Sr1 O8 C3 53.8(3) . .
O2 Sr1 O8 C3 -145.1(2) . .
O3 Sr1 O8 C3 -178.5(2) . .
O4 Sr1 O8 C3 102.2(2) . .
O7 Sr1 O8 C3 -36.0(2) . .
C4 Sr1 O8 C3 6.0(2) . .
C1 Sr1 O8 C3 -65.7(2) . .
O5 Sr1 O9 C4 50.6(2) . .
O1 Sr1 O9 C4 -176.0(3) . .
O2 Sr1 O9 C4 134.7(2) . .
O8 Sr1 O9 C4 -22.8(2) . .
O3 Sr1 O9 C4 -42.5(3) . .
O4 Sr1 O9 C4 -99.8(2) . .
O7 Sr1 O9 C4 109.9(3) . .
C1 Sr1 O9 C4 63.9(2) . .
Sr1 O5 C1 O6 -149.0(2) . .
Sr1 O5 C1 C2 31.1(4) . .
O9 Sr1 C1 O5 -131.7(2) . .
O1 Sr1 C1 O5 155.8(2) . .
O2 Sr1 C1 O5 76.3(2) . .
O8 Sr1 C1 O5 -68.8(2) . .
O3 Sr1 C1 O5 2.0(2) . .
O4 Sr1 C1 O5 -94.7(3) . .
O7 Sr1 C1 O5 150.3(3) . .
C4 Sr1 C1 O5 -114.3(2) . .
O5 Sr1 C1 O6 67.2(5) . .
O9 Sr1 C1 O6 -64.5(5) . .
O1 Sr1 C1 O6 -137.0(5) . .
O2 Sr1 C1 O6 143.5(5) . .
O8 Sr1 C1 O6 -1.7(5) . .
O3 Sr1 C1 O6 69.2(5) . .
O4 Sr1 C1 O6 -27.5(6) . .
O7 Sr1 C1 O6 -142.5(6) . .
C4 Sr1 C1 O6 -47.1(5) . .
O5 Sr1 C1 C2 -152.9(3) . .
O9 Sr1 C1 C2 75.42(17) . .
O1 Sr1 C1 C2 2.91(19) . .
O2 Sr1 C1 C2 -76.63(17) . .
O8 Sr1 C1 C2 138.23(18) . .
O3 Sr1 C1 C2 -150.93(17) . .
O4 Sr1 C1 C2 112.4(2) . .
O7 Sr1 C1 C2 -2.65(15) . .
C4 Sr1 C1 C2 92.78(18) . .
Sr1 O7 C2 C3 -127.4(2) . 1_455
Sr1 O7 C2 C1 -5.5(3) . .
O5 C1 C2 O7 -15.2(4) . .
O6 C1 C2 O7 164.8(3) . .
Sr1 C1 C2 O7 3.7(2) . .
O5 C1 C2 C3 107.3(3) . 1_455
O6 C1 C2 C3 -72.7(3) . 1_455
Sr1 C1 C2 C3 126.2(2) . 1_455
Sr1 O8 C3 C4 -10.0(3) . .
Sr1 O8 C3 C2 -131.2(2) . 1_655
Sr1 O9 C4 O10 -154.0(3) . .
Sr1 O9 C4 C3 27.5(4) . .
O8 C3 C4 O10 170.6(3) . .
C2 C3 C4 O10 -65.9(4) 1_655 .
O8 C3 C4 O9 -10.7(4) . .
C2 C3 C4 O9 112.9(3) 1_655 .
O8 C3 C4 Sr1 6.6(2) . .
C2 C3 C4 Sr1 130.1(2) 1_655 .
O5 Sr1 C4 O10 -67.1(5) . .
O9 Sr1 C4 O10 61.0(5) . .
O1 Sr1 C4 O10 65.0(5) . .
O2 Sr1 C4 O10 -19.6(7) . .
O8 Sr1 C4 O10 -147.7(6) . .
O3 Sr1 C4 O10 -152.7(5) . .
O4 Sr1 C4 O10 138.4(5) . .
O7 Sr1 C4 O10 -5.2(5) . .
C1 Sr1 C4 O10 -50.5(5) . .
O5 Sr1 C4 O9 -128.1(2) . .
O1 Sr1 C4 O9 4.0(3) . .
O2 Sr1 C4 O9 -80.6(3) . .
O8 Sr1 C4 O9 151.3(3) . .
O3 Sr1 C4 O9 146.3(2) . .
O4 Sr1 C4 O9 77.4(2) . .
O7 Sr1 C4 O9 -66.2(2) . .
C1 Sr1 C4 O9 -111.6(3) . .
O5 Sr1 C4 C3 75.82(17) . .
O9 Sr1 C4 C3 -156.1(3) . .
O1 Sr1 C4 C3 -152.07(17) . .
O2 Sr1 C4 C3 123.3(2) . .
O8 Sr1 C4 C3 -4.77(16) . .
O3 Sr1 C4 C3 -9.8(2) . .
O4 Sr1 C4 C3 -78.69(17) . .
O7 Sr1 C4 C3 137.74(18) . .
C1 Sr1 C4 C3 92.35(18) . .
