2,5-Dichloro-3,6-diisopropylcyclohexa-2,5-diene-1,4-dione
Li, Ping; Wang, Hai; Dong, Jian; Chen, Hong-Yu; Acta Crystallographica Section E 68 (2012) o2672–; doi:10.1107/S1600536812032886

data_2236744
_publ_section_title
;
 2,5-Dichloro-3,6-diisopropylcyclohexa-2,5-diene-1,4-dione
;
_journal_coeditor_code           YK2064
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2672
_journal_paper_doi               10.1107/S1600536812032886
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H14 Cl2 O4'
_chemical_formula_moiety         'C12 H14 Cl2 O4'
_chemical_formula_sum            'C12 H14 Cl2 O4'
_chemical_formula_weight         293.13
_chemical_name_systematic
;
2,5-Dichloro-3,6-diisopropylcyclohexa-2,5-diene-1,4-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 109.022(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.286(2)
_cell_length_b                   15.034(3)
_cell_length_c                   9.621(2)
_cell_measurement_reflns_used    837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.4948
_cell_measurement_theta_min      2.4944
_cell_volume                     1406.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucker APEXII CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3544
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.10P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                676
_reflns_number_total             1248
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2064.cif
_cod_data_source_block           I
_cod_original_cell_volume        1406.5(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236744
_cod_database_fobs_code          2236744