(1<i>S</i>*,2<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-Cyclohexane-1,2,4,5-tetracarboxylic acid
Uchida, Akira; Hasegawa, Masatoshi; Yamaguchi, Shinya; Takezawa, Eiichiro; Ishikawa, Atsushi; Kagayama, Takashi; Acta Crystallographica Section E 70 (2014) o75–; doi:10.1107/S1600536813033795

data_2239164
_publ_section_title
;
 (1<i>S</i>*,2<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-Cyclohexane-1,2,4,5-tetracarboxylic
 acid
;
_journal_coeditor_code           IS5327
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o75
_journal_paper_doi               10.1107/S1600536813033795
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H12 O8'
_chemical_formula_moiety         'C10 H12 O8'
_chemical_formula_sum            'C10 H12 O8'
_chemical_formula_weight         260.20
_chemical_name_systematic
'(1<i>S</i>*,2<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-Cyclohexane-1,2,4,5-tetracarboxylic acid'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   17.6970(6)
_cell_length_b                   17.6970(6)
_cell_length_c                   9.5455(6)
_cell_measurement_reflns_used    2340
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.30
_cell_volume                     2589.0(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;
<i>ORTEPIII</i> (Burnett & Johnson, 1996) and <i>PLATON</i> (Spek,
2009)
;
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6439
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0607P)^2^+1.9122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                1388
_reflns_number_total             1653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5327sup1.cif
_cod_data_source_block           I
_cod_database_code               2239164
_cod_database_fobs_code          2239164
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              71526
_shelx_res_checksum              10381
_shelxl_version_number           .2013