1,5-Dimethyl citrate monohydrate from <i>Dioscorea opposita</i> Thunb.
Li, Mingjing; Wang, Yong; Ma, Pengtao; Fu, Dexue; Liu, Xiuhua; Acta Crystallographica Section E 63 (2007) o4632–o4632; doi:10.1107/S1600536807055535

data_2216485
_publ_section_title
;
 1,5-Dimethyl citrate monohydrate from <i>Dioscorea opposita</i> Thunb.
;
_journal_coeditor_code           HB2628
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4632
_journal_page_last               o4632
_journal_paper_doi               10.1107/S1600536807055535
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H12 O7, H2 O'
_chemical_formula_moiety         'C8 H12 O7, H2 O'
_chemical_formula_sum            'C8 H14 O8'
_chemical_formula_weight         238.19
_chemical_name_systematic
;
1,5-Dimethyl citrate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                94.5690(10)
_cell_angle_beta                 110.1220(10)
_cell_angle_gamma                106.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8872(5)
_cell_length_b                   8.1304(5)
_cell_length_c                   9.5891(6)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.67
_cell_volume                     541.07(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2932
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0331
_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/[\s^2^(Fo^2^)+(0.0434P)^2^+0.1209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1729
_reflns_number_total             1993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2628.cif
_cod_data_source_block           I
_cod_database_code               2216485
_cod_database_fobs_code          2216485