Infinite, undulating chains of intermolecularly hydrogen bonded (E,E)-2,2-dimethylcyclohexane-1,3-dione dioximes in the solid state. A single crystal X-ray, charge density distribution and spectroscopic study
Marsman, Albert W.; van Walree, Cornelis A.; Havenith, Remco W. A.; Jenneskens, Leonardus W.; Lutz, Martin; Spek, Anthony L.; Lutz, Egbertus T. G.; van der Maas, Joop H.; Journal of the Chemical Society, Perkin Transactions 2  (2000) 501–; doi:10.1039/a908335i

data_7213205
_publ_section_title
;
 Infinite, undulating chains of intermolecularly hydrogen bonded
 (E,E)-2,2-dimethylcyclohexane-1,3-dione dioximes in the solid state. A
 single crystal X-ray, charge density distribution and spectroscopic study
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              501
_journal_paper_doi               10.1039/a908335i
_journal_year                    2000
_chemical_formula_moiety         'C10 H18 N2 O2'
_chemical_formula_sum            'C10 H18 N2 O2'
_chemical_formula_weight         198.26
_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_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_audit_creation_method           XD
_cell_angle_alpha                87.8805(18)
_cell_angle_beta                 72.1948(13)
_cell_angle_gamma                82.7986(16)
_cell_formula_units_Z            2
_cell_length_a                   7.1363(2)
_cell_length_b                   7.2813(2)
_cell_length_c                   11.6544(3)
_cell_measurement_temperature    100(2)
_cell_volume                     572.03(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT data collection software, Nonius B.V., 1998.'
_computing_data_reduction
'DENZO-SMN (Otwinowski & Minor, 1997), SORTAV (Blessing, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 1998); XD (Koritsanszky et al., 1995)'
_computing_structure_refinement  'XD (Koritsanszky et al., 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            67635
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; routine ABST in the PLATON package

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.026
_refine_ls_goodness_of_fit_ref   0.7211
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.0041
_refine_ls_wR_factor_gt          0.0281
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                7332
_reflns_number_total             11896
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            a908335isup1.cif
_cod_data_source_block           s1983b
_cod_database_code               7213205