Inversion dimers dominate the crystal packing in the structure of trimethyl citrate (trimethyl 2-hydroxypropane-1,2,3-tricarboxylate)
Morjan, Rami Y.; El-Kurdi, Said M.; Azarah, Jannat N.; Eleiwa, Neda A.; Abu-Teim, Omar S.; Awadallah, Adel M.; Raftery, James; Gardiner, John M.; Acta Crystallographica Section E 74 (2018) 1362–1365; doi:10.1107/S2056989018011222

data_2242616
_publ_section_title
;
 Inversion dimers dominate the crystal packing in the structure of
 trimethyl citrate (trimethyl 2-hydroxypropane-1,2,3-tricarboxylate)
;
_journal_coeditor_code           SJ5563
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1362
_journal_page_last               1365
_journal_paper_doi               10.1107/S2056989018011222
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H14 O7'
_chemical_formula_moiety         'C9 H14 O7'
_chemical_formula_sum            'C9 H14 O7'
_chemical_formula_weight         234.20
_chemical_name_common
;
Trimethyl citrate
;
_chemical_name_systematic
;
Trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                109.9150(10)
_cell_angle_beta                 92.8320(10)
_cell_angle_gamma                104.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8428(3)
_cell_length_b                   8.0256(3)
_cell_length_c                   9.3965(3)
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.29
_cell_measurement_theta_min      5.06
_cell_volume                     532.46(3)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), PLATON (Spek, 2009),
publCIF (Westrip 2010) and WinGX (Farrugia 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4914
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.282
_diffrn_reflns_theta_min         5.062
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.769282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.2284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1873
_reflns_number_total             1989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5563sup1.cif
_cod_data_source_block           I
_cod_database_code               2242616
_cod_database_fobs_code          2242616
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.897
_shelx_hkl_checksum              56308
_shelx_res_checksum              69721