1,4-Bis(1,3-dioxo-2-indenylidene)cyclohexane: polymorphism, gas phase oxidation and enol form mediated radical formation in the solid state
Urbanczyk-Lipkowska, Zofia; Kalicki, Przemyslaw; Gawinkowski, Sylwester; Waluk, Jacek; Yokoyama, Masashi; Tanaka, Koichi; CrystEngComm 13 (2011) 3170–; doi:10.1039/c0ce00509f

data_7205627
_publ_section_title
;
 1,4-Bis(1,3-dioxo-2-indenylidene)cyclohexane: polymorphism, gas phase
 oxidation and enol form mediated radical formation in the solid state
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3170
_journal_paper_doi               10.1039/c0ce00509f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C24 H14 O4'
_chemical_formula_sum            'C24 H14 O4'
_chemical_formula_weight         366.35
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.864(6)
_cell_angle_beta                 79.848(7)
_cell_angle_gamma                61.879(6)
_cell_formula_units_Z            1
_cell_length_a                   7.5043(7)
_cell_length_b                   7.8779(7)
_cell_length_c                   8.3841(7)
_cell_measurement_reflns_used    305
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50.99
_cell_measurement_theta_min      5.36
_cell_volume                     430.14(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2857
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         5.36
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             190
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                760
_reflns_number_total             1355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00509f.txt
_cod_data_source_block           t1y_kond_2_b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205627