#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520246.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_1520246
loop_
_publ_author_name
'Callear, Samantha K.'
'Hursthouse, Michael B.'
_publ_section_title
;
 DL-Tartaric Acid + Morpholine monohydrate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              455
_journal_year                    2008
_chemical_formula_sum            'C8 H17 N O8'
_chemical_formula_weight         255.23
_chemical_name_systematic
;
DL-Tartaric Acid & Morpholine
;
_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
_cell_angle_alpha                98.680(10)
_cell_angle_beta                 106.417(8)
_cell_angle_gamma                105.156(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6152(7)
_cell_length_b                   8.2002(11)
_cell_length_c                   10.1113(12)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     567.11(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12484
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.9481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.1866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2159
_reflns_number_total             2591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-455.cif
_cod_data_source_block           04skc0004p-1
_cod_depositor_comments
;
Citation :
Callear, Samantha K. and Hursthouse, Michael B. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/455)

More at:
http://ecrystals.chem.soton.ac.uk/455/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        567.11(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520246
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.39248(17) 0.18708(15) 0.63598(13) 0.0146(3) Uani 1 1 d . . .
C2 C -0.22552(17) 0.15338(15) 0.59431(13) 0.0137(2) Uani 1 1 d . . .
H2 H -0.2756 0.0873 0.4925 0.016 Uiso 1 1 calc R . .
C3 C -0.06942(16) 0.32448(15) 0.61290(12) 0.0127(2) Uani 1 1 d . . .
H3 H -0.1302 0.3924 0.5503 0.015 Uiso 1 1 calc R . .
C4 C 0.08794(17) 0.28274(15) 0.56014(13) 0.0137(2) Uani 1 1 d . . .
O1A O -0.44448(13) 0.12846(12) 0.72635(10) 0.0220(2) Uani 1 1 d . . .
O1B O -0.47472(12) 0.28053(12) 0.56008(10) 0.0195(2) Uani 1 1 d . . .
H1 H -0.5671 0.2943 0.5852 0.029 Uiso 1 1 calc R . .
O2 O -0.14853(13) 0.05095(11) 0.68075(9) 0.0166(2) Uani 1 1 d . . .
H2O H -0.1147 -0.0202 0.6329 0.025 Uiso 1 1 calc R . .
O3 O 0.00153(12) 0.42563(10) 0.75448(9) 0.01444(19) Uani 1 1 d . . .
H3O H 0.0625 0.3754 0.8083 0.022 Uiso 1 1 calc R . .
O4A O 0.02972(13) 0.18951(11) 0.43541(9) 0.0175(2) Uani 1 1 d . . .
O4B O 0.25840(12) 0.34217(12) 0.64233(10) 0.0224(2) Uani 1 1 d . . .
C22 C 0.2834(2) 0.31109(17) 1.21080(14) 0.0208(3) Uani 1 1 d . . .
H22B H 0.3487 0.3833 1.3094 0.025 Uiso 1 1 calc R . .
H22A H 0.1436 0.2633 1.1953 0.025 Uiso 1 1 calc R . .
C23 C 0.3135(2) 0.42125(17) 1.10773(14) 0.0219(3) Uani 1 1 d . . .
H23B H 0.2553 0.5149 1.1190 0.026 Uiso 1 1 calc R . .
H23A H 0.4537 0.4763 1.1284 0.026 Uiso 1 1 calc R . .
C25 C 0.3161(2) 0.1863(2) 0.94401(15) 0.0284(3) Uani 1 1 d . . .
H25B H 0.4561 0.2423 0.9648 0.034 Uiso 1 1 calc R . .
H25A H 0.2589 0.1192 0.8435 0.034 Uiso 1 1 calc R . .
C26 C 0.28704(19) 0.06514(17) 1.03930(14) 0.0211(3) Uani 1 1 d . . .
H26B H 0.1476 0.0015 1.0131 0.025 Uiso 1 1 calc R . .
H26A H 0.3544 -0.0213 1.0271 0.025 Uiso 1 1 calc R . .
N21 N 0.36405(16) 0.16553(13) 1.18956(11) 0.0179(2) Uani 1 1 d . . .
H21A H 0.4965 0.2102 1.2174 0.021 Uiso 1 1 calc R . .
H21B H 0.3340 0.0920 1.2460 0.021 Uiso 1 1 calc R . .
O24 O 0.22727(16) 0.31720(14) 0.96530(10) 0.0309(3) Uani 1 1 d . . .
O1W O 0.24959(13) -0.24702(12) 0.77433(11) 0.0223(2) Uani 1 1 d D . .
H1W H 0.170(3) -0.216(2) 0.7115(19) 0.047(6) Uiso 1 1 d D . .
H2W H 0.187(3) -0.349(2) 0.773(2) 0.042(5) 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'
N N 0.0061 0.0033 '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'
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
O1A C1 O1B 124.82(11) . .
O1A C1 C2 122.61(11) . .
O1B C1 C2 112.53(11) . .
O2 C2 C1 108.09(10) . .
O2 C2 C3 110.48(10) . .
C1 C2 C3 111.00(10) . .
O2 C2 H2 109.1 . .
C1 C2 H2 109.1 . .
C3 C2 H2 109.1 . .
O3 C3 C2 111.22(10) . .
O3 C3 C4 113.74(10) . .
C2 C3 C4 108.59(9) . .
O3 C3 H3 107.7 . .
C2 C3 H3 107.7 . .
C4 C3 H3 107.7 . .
O4B C4 O4A 126.12(11) . .
O4B C4 C3 118.26(11) . .
O4A C4 C3 115.62(10) . .
C1 O1B H1 109.5 . .
C2 O2 H2O 109.5 . .
C3 O3 H3O 109.5 . .
N21 C22 C23 109.52(10) . .
N21 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
N21 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
H22B C22 H22A 108.2 . .
O24 C23 C22 110.38(11) . .
O24 C23 H23B 109.6 . .
C22 C23 H23B 109.6 . .
O24 C23 H23A 109.6 . .
C22 C23 H23A 109.6 . .
H23B C23 H23A 108.1 . .
O24 C25 C26 110.38(11) . .
O24 C25 H25B 109.6 . .
C26 C25 H25B 109.6 . .
O24 C25 H25A 109.6 . .
C26 C25 H25A 109.6 . .
H25B C25 H25A 108.1 . .
N21 C26 C25 109.94(11) . .
N21 C26 H26B 109.7 . .
C25 C26 H26B 109.7 . .
N21 C26 H26A 109.7 . .
C25 C26 H26A 109.7 . .
H26B C26 H26A 108.2 . .
C26 N21 C22 111.91(10) . .
C26 N21 H21A 109.2 . .
C22 N21 H21A 109.2 . .
C26 N21 H21B 109.2 . .
C22 N21 H21B 109.2 . .
H21A N21 H21B 107.9 . .
C23 O24 C25 110.73(10) . .
H1W O1W H2W 104.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1A 1.2085(16) .
C1 O1B 1.3135(16) .
C1 C2 1.5237(16) .
C2 O2 1.4152(15) .
C2 C3 1.5294(17) .
C2 H2 1.0000 .
C3 O3 1.4140(14) .
C3 C4 1.5358(16) .
C3 H3 1.0000 .
C4 O4B 1.2452(15) .
C4 O4A 1.2598(15) .
O1B H1 0.8400 .
O2 H2O 0.8400 .
O3 H3O 0.8400 .
C22 N21 1.4928(16) .
C22 C23 1.5052(19) .
C22 H22B 0.9900 .
C22 H22A 0.9900 .
C23 O24 1.4265(16) .
C23 H23B 0.9900 .
C23 H23A 0.9900 .
C25 O24 1.4313(16) .
C25 C26 1.503(2) .
C25 H25B 0.9900 .
C25 H25A 0.9900 .
C26 N21 1.4821(17) .
C26 H26B 0.9900 .
C26 H26A 0.9900 .
N21 H21A 0.9200 .
N21 H21B 0.9200 .
O1W H1W 0.865(14) .
O1W H2W 0.845(14) .
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 H3O O24 0.84 1.93 2.7549(13) 165.5 .
N21 H21A O1W 0.92 1.85 2.7436(15) 162.4 2_657
N21 H21B O2 0.92 1.98 2.8213(14) 151.9 2_557
N21 H21B O1A 0.92 2.21 2.8295(14) 124.3 2_557
O1B H1 O4B 0.84 1.70 2.5383(12) 174.6 1_455
O2 H2O O4A 0.84 1.80 2.6307(12) 167.6 2_556
O1W H1W O4A 0.865(14) 1.886(15) 2.7424(13) 170.2(18) 2_556
O1W H2W O3 0.845(14) 1.954(15) 2.7904(13) 170.0(17) 1_545
