Crystal structures of 2-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate and bis-[4-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate] penta-hydrate.
Sivakumar, P.; Israel, S.; Chakkaravarthi, G.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1483–1487; doi:10.1107/S2056989017012981

data_2311426
_publ_section_title
;
 Crystal structures of 2-methyl-pyridinium hydrogen
 2,3-bis-(4-methyl-benzo-yloxy)succinate and bis-[4-methyl-pyridinium
 hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate] penta-hydrate.
;
_journal_coeditor_code           ZS2388
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1483
_journal_page_last               1487
_journal_paper_doi               10.1107/S2056989017012981
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C20 H17 O8 +, C6 H8 N -'
_chemical_formula_moiety         'C20 H17 O8, C6 H8 N'
_chemical_formula_sum            'C26 H25 N O8'
_chemical_formula_weight         479.47
_chemical_name_common
'2-Methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate'
_chemical_name_systematic
;
2-Methylpyridinium hydrogen
2,3-bis(4-methylbenzoyloxy)succinate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4849(2)
_cell_length_b                   16.2063(4)
_cell_length_c                   20.0959(7)
_cell_measurement_reflns_used    5788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.3
_cell_volume                     2437.68(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016  (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2016 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.249
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1335 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         7045
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0586P)^2^+0.0095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4206
_reflns_number_total             7045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2388sup1.cif
_cod_data_source_block           I
_cod_database_code               2311426
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              63068
_shelx_res_checksum              27336