Cyclohexa-2,5-diene-1,4-dione–1,2,4,5-tetrafluoro-3,6-diiodobenzene (1/1)
Liu, Peng; Ruan, Chuansheng; Li, Tiesheng; Ji, Baoming; Acta Crystallographica Section E 68 (2012) o1431–; doi:10.1107/S1600536812015930

data_2234581
_publ_section_title
;
 Cyclohexa-2,5-diene-1,4-dione--1,2,4,5-tetrafluoro-3,6-diiodobenzene
 (1/1)
;
_journal_coeditor_code           DS2186
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1431
_journal_paper_doi               10.1107/S1600536812015930
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H4 O2 , C6 F4 I2'
_chemical_formula_moiety         'C6 H4 O2 , C6 F4 I2'
_chemical_formula_sum            'C12 H4 F4 I2 O2'
_chemical_formula_weight         509.95
_chemical_name_systematic
;
Cyclohexa-2,5-diene-1,4-dione--1,2,4,5-tetrafluoro-3,6-diiodobenzene (1/1)
;
_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                102.295(5)
_cell_angle_beta                 93.861(5)
_cell_angle_gamma                97.781(5)
_cell_formula_units_Z            1
_cell_length_a                   5.778(3)
_cell_length_b                   6.354(3)
_cell_length_c                   10.013(5)
_cell_measurement_reflns_used    1573
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      3.32
_cell_volume                     354.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'SHELXTL (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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2585
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  0.3887
_exptl_absorpt_correction_T_min  0.2488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1096
_reflns_number_total             1291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ds2186.cif
_cod_data_source_block           I
_cod_database_code               2234581
_cod_database_fobs_code          2234581