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#$Date: 2016-03-21 17:57:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178797 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/51/4105182.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_4105182
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_absolute_configuration rmad
_chemical_formula_sum            'C4 H6 O7 Sr'
_chemical_formula_weight         253.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.334(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6143(5)
_cell_length_b                   7.1191(5)
_cell_length_c                   7.8433(6)
_cell_measurement_temperature    298(2)
_cell_volume                     365.42(5)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3079
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    7.376
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.556
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 647 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.050(18)
_refine_ls_extinction_coef       0.052(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                1386
_reflns_number_total             1464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905690t_si_002_09.cif
_cod_data_source_block           srtar60m
_cod_database_code               4105182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Sr1 Sr 0.10206(6) 0.24969(12) 0.11156(6) 0.0153(3) Uani 1 1 d .
C1 C 0.1473(8) -0.2530(14) 0.2478(7) 0.0143(10) Uani 1 1 d D
C2 C 0.2877(10) -0.2711(13) 0.4222(9) 0.0227(17) Uani 1 1 d .
H1 H 0.4250 -0.2278 0.4081 0.027 Uiso 1 1 calc R
C3 C 0.2123(10) -0.1572(9) 0.5621(9) 0.0165(13) Uani 1 1 d .
H3 H 0.2186 -0.0229 0.5360 0.020 Uiso 1 1 calc R
C4 C 0.3543(11) -0.2028(9) 0.7314(9) 0.0207(16) Uani 1 1 d .
O1 O 0.1112(10) -0.0932(7) 0.1872(10) 0.0245(14) Uani 1 1 d .
O2 O 0.0838(9) -0.4022(7) 0.1697(10) 0.0221(13) Uani 1 1 d .
O3 O 0.3008(8) -0.4635(7) 0.4832(7) 0.0214(11) Uani 1 1 d .
H2 H 0.3420 -0.5308 0.4107 0.026 Uiso 1 1 calc R
O4 O 0.0068(7) -0.2104(7) 0.5780(7) 0.0215(12) Uani 1 1 d D
H4 H -0.048(13) -0.129(9) 0.517(10) 0.026 Uiso 1 1 d D
O5 O 0.5406(8) -0.1833(8) 0.7266(7) 0.0271(12) Uani 1 1 d .
O6 O 0.2786(7) -0.2538(13) 0.8588(6) 0.0313(11) Uani 1 1 d .
O7 O 0.3600(10) 0.2950(14) -0.1126(8) 0.044(3) Uani 1 1 d D
H5 H 0.479(5) 0.314(16) -0.090(17) 0.066 Uiso 1 1 d D
H6 H 0.303(15) 0.387(10) -0.153(18) 0.066 Uiso 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'
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
O1 Sr1 O2 155.69(16) . 1_565
O1 Sr1 O5 94.30(19) . 2_656
O2 Sr1 O5 78.03(18) 1_565 2_656
O1 Sr1 O6 87.7(3) . 2_556
O2 Sr1 O6 85.4(3) 1_565 2_556
O5 Sr1 O6 143.67(17) 2_656 2_556
O1 Sr1 O2 77.78(18) . 2
O2 Sr1 O2 122.15(16) 1_565 2
O5 Sr1 O2 141.9(2) 2_656 2
O6 Sr1 O2 73.91(19) 2_556 2
O1 Sr1 O7 106.3(3) . .
O2 Sr1 O7 93.0(3) 1_565 .
O5 Sr1 O7 70.64(19) 2_656 .
O6 Sr1 O7 143.09(17) 2_556 .
O2 Sr1 O7 76.0(2) 2 .
O1 Sr1 O4 83.5(2) . 2_556
O2 Sr1 O4 72.7(2) 1_565 2_556
O5 Sr1 O4 83.04(17) 2_656 2_556
O6 Sr1 O4 61.10(14) 2_556 2_556
O2 Sr1 O4 131.71(19) 2 2_556
O7 Sr1 O4 152.32(18) . 2_556
O1 Sr1 O1 125.50(16) . 2
O2 Sr1 O1 74.12(17) 1_565 2
O5 Sr1 O1 131.31(18) 2_656 2
O6 Sr1 O1 72.3(2) 2_556 2
O2 Sr1 O1 48.28(13) 2 2
O7 Sr1 O1 71.8(2) . 2
O4 Sr1 O1 123.84(18) 2_556 2
O1 Sr1 C1 101.7(2) . 2
O2 Sr1 C1 98.0(2) 1_565 2
O5 Sr1 C1 142.70(18) 2_656 2
O6 Sr1 C1 71.15(14) 2_556 2
O2 Sr1 C1 24.3(2) 2 2
O7 Sr1 C1 72.59(16) . 2
O4 Sr1 C1 131.75(14) 2_556 2
O1 Sr1 C1 24.0(2) 2 2
O1 Sr1 Sr1 41.70(16) . 2_545
O2 Sr1 Sr1 154.93(13) 1_565 2_545
O5 Sr1 Sr1 126.55(13) 2_656 2_545
O6 Sr1 Sr1 76.32(18) 2_556 2_545
O2 Sr1 Sr1 36.13(12) 2 2_545
O7 Sr1 Sr1 91.5(2) . 2_545
O4 Sr1 Sr1 111.57(10) 2_556 2_545
O1 Sr1 Sr1 83.95(11) 2 2_545
C1 Sr1 Sr1 60.06(19) 2 2_545
O1 Sr1 Sr1 159.78(15) . 2
O2 Sr1 Sr1 37.37(15) 1_565 2
O5 Sr1 Sr1 105.82(13) 2_656 2
O6 Sr1 Sr1 77.3(2) 2_556 2
O2 Sr1 Sr1 85.02(12) 2 2
O7 Sr1 Sr1 79.32(19) . 2
O4 Sr1 Sr1 100.49(11) 2_556 2
O1 Sr1 Sr1 36.79(12) 2 2
C1 Sr1 Sr1 60.77(19) 2 2
Sr1 Sr1 Sr1 120.14(2) 2_545 2
O1 Sr1 H6 121.2(18) . .
O2 Sr1 H6 80(2) 1_565 .
O5 Sr1 H6 78(2) 2_656 .
O6 Sr1 H6 130.4(14) 2_556 .
O2 Sr1 H6 74(2) 2 .
O7 Sr1 H6 16.6(11) . .
O4 Sr1 H6 150(2) 2_556 .
O1 Sr1 H6 58.2(14) 2 .
C1 Sr1 H6 64(2) 2 .
Sr1 Sr1 H6 99(2) 2_545 .
Sr1 Sr1 H6 62.8(12) 2 .
O1 C1 O2 123.4(5) . .
O1 C1 C2 118.2(7) . .
O2 C1 C2 118.2(8) . .
O1 C1 Sr1 66.0(4) . 2_545
O2 C1 Sr1 57.5(4) . 2_545
C2 C1 Sr1 173.8(5) . 2_545
O3 C2 C3 106.2(6) . .
O3 C2 C1 111.8(6) . .
C3 C2 C1 112.4(6) . .
O3 C2 H1 108.8 . .
C3 C2 H1 108.8 . .
C1 C2 H1 108.8 . .
O4 C3 C2 109.8(5) . .
O4 C3 C4 109.6(5) . .
C2 C3 C4 106.8(6) . .
O4 C3 H3 110.2 . .
C2 C3 H3 110.2 . .
C4 C3 H3 110.2 . .
O6 C4 O5 125.1(6) . .
O6 C4 C3 119.4(6) . .
O5 C4 C3 115.5(6) . .
C1 O1 Sr1 167.7(5) . .
C1 O1 Sr1 90.0(4) . 2_545
Sr1 O1 Sr1 101.5(2) . 2_545
C1 O2 Sr1 152.7(5) . 1_545
C1 O2 Sr1 98.3(5) . 2_545
Sr1 O2 Sr1 106.5(2) 1_545 2_545
C2 O3 H2 109.5 . .
C3 O4 Sr1 119.7(3) . 2_546
C3 O4 H4 96(7) . .
Sr1 O4 H4 117(7) 2_546 .
C4 O5 Sr1 144.1(5) . 2_646
C4 O6 Sr1 126.1(4) . 2_546
Sr1 O7 H5 126(10) . .
Sr1 O7 H6 93(10) . .
H5 O7 H6 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.510(5) .
Sr1 O2 2.526(5) 1_565
Sr1 O5 2.560(5) 2_656
Sr1 O6 2.562(5) 2_556
Sr1 O2 2.600(7) 2
Sr1 O7 2.641(8) .
Sr1 O4 2.653(5) 2_556
Sr1 O1 2.788(7) 2
Sr1 C1 3.052(5) 2
Sr1 Sr1 4.1074(5) 2_545
Sr1 Sr1 4.1074(5) 2
Sr1 H6 2.80(14) .
C1 O1 1.243(11) .
C1 O2 1.267(11) .
C1 C2 1.543(8) .
C1 Sr1 3.052(5) 2_545
C2 O3 1.449(10) .
C2 C3 1.506(10) .
C2 H1 0.9800 .
C3 O4 1.434(8) .
C3 C4 1.546(9) .
C3 H3 0.9800 .
C4 O6 1.236(9) .
C4 O5 1.246(9) .
O1 Sr1 2.788(7) 2_545
O2 Sr1 2.526(5) 1_545
O2 Sr1 2.600(7) 2_545
O3 H2 0.8200 .
O4 Sr1 2.653(5) 2_546
O4 H4 0.80(2) .
O5 Sr1 2.560(5) 2_646
O6 Sr1 2.562(5) 2_546
O7 H5 0.79(2) .
O7 H6 0.80(2) .
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
O3 H2 O5 0.82 1.78 2.600(7) 172.6 2_646
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 174.9(6) . .
O2 C1 C2 O3 -8.8(9) . .
Sr1 C1 C2 O3 -54(5) 2_545 .
O1 C1 C2 C3 55.6(9) . .
O2 C1 C2 C3 -128.0(7) . .
Sr1 C1 C2 C3 -173(4) 2_545 .
O3 C2 C3 O4 -66.4(6) . .
C1 C2 C3 O4 56.0(8) . .
O3 C2 C3 C4 52.3(6) . .
C1 C2 C3 C4 174.8(6) . .
O4 C3 C4 O6 -8.4(10) . .
C2 C3 C4 O6 -127.3(8) . .
O4 C3 C4 O5 171.9(6) . .
C2 C3 C4 O5 53.0(8) . .
O2 C1 O1 Sr1 -161(3) . .
C2 C1 O1 Sr1 15(3) . .
Sr1 C1 O1 Sr1 -160(3) 2_545 .
O2 C1 O1 Sr1 -1.3(6) . 2_545
C2 C1 O1 Sr1 174.9(5) . 2_545
O2 Sr1 O1 C1 -55(3) 1_565 .
O5 Sr1 O1 C1 15(3) 2_656 .
O6 Sr1 O1 C1 -129(3) 2_556 .
O2 Sr1 O1 C1 157(3) 2 .
O7 Sr1 O1 C1 86(3) . .
O4 Sr1 O1 C1 -68(3) 2_556 .
O1 Sr1 O1 C1 165(3) 2 .
C1 Sr1 O1 C1 161(3) 2 .
Sr1 Sr1 O1 C1 159(3) 2_545 .
Sr1 Sr1 O1 C1 -171(2) 2 .
O2 Sr1 O1 Sr1 145.4(4) 1_565 2_545
O5 Sr1 O1 Sr1 -144.4(2) 2_656 2_545
O6 Sr1 O1 Sr1 71.9(2) 2_556 2_545
O2 Sr1 O1 Sr1 -2.1(3) 2 2_545
O7 Sr1 O1 Sr1 -73.3(2) . 2_545
O4 Sr1 O1 Sr1 133.1(2) 2_556 2_545
O1 Sr1 O1 Sr1 5.68(13) 2 2_545
C1 Sr1 O1 Sr1 1.7(2) 2 2_545
Sr1 Sr1 O1 Sr1 30.2(6) 2 2_545
O1 C1 O2 Sr1 156.6(11) . 1_545
C2 C1 O2 Sr1 -19.6(15) . 1_545
Sr1 C1 O2 Sr1 155.2(14) 2_545 1_545
O1 C1 O2 Sr1 1.4(6) . 2_545
C2 C1 O2 Sr1 -174.8(4) . 2_545
C2 C3 O4 Sr1 137.8(5) . 2_546
C4 C3 O4 Sr1 20.8(7) . 2_546
O6 C4 O5 Sr1 11.9(14) . 2_646
C3 C4 O5 Sr1 -168.4(6) . 2_646
O5 C4 O6 Sr1 170.5(6) . 2_546
C3 C4 O6 Sr1 -9.1(11) . 2_546
