(1<i>R</i>*,2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-Cyclohexane-1,2:4,5-tetracarboxylic dianhydride
Uchida, Akira; Hasegawa, Masatoshi; Takezawa, Eiichiro; Yamaguchi, Shinya; Ishikawa, Atsushi; Kagayama, Takashi; Acta Crystallographica Section E 68 (2012) o579–; doi:10.1107/S1600536812003571

data_2233891
_publ_section_title
;
 (1<i>R</i>*,2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-Cyclohexane-1,2:4,5-tetracarboxylic
 dianhydride
;
_journal_coeditor_code           IS5043
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o579
_journal_paper_doi               10.1107/S1600536812003571
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H8 O6'
_chemical_formula_moiety         'C10 H8 O6'
_chemical_formula_sum            'C10 H8 O6'
_chemical_formula_weight         224.16
_chemical_name_common
;
(1<i>R</i>*,2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-Cyclohexane-1,2:4,5-
tetracarboxylic dianhydride
;
_chemical_name_systematic
;
(1<i>R</i>*,3<i>R</i>*,7<i>S</i>*,9<i>S</i>*)-
5,11-dioxatricyclo[7.3.0.0^3,7^]dodecane-4,6,10,12-tetrone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.167(2)
_cell_length_b                   7.1380(14)
_cell_length_c                   10.626(2)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.54
_cell_volume                     922.8(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6648
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.9336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.184
_refine_ls_extinction_coef       0.057(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0954P)^2^+0.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2015
_reflns_number_total             2285
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5043.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               2233891
_cod_database_fobs_code          2233891