4,4'-Bis[(<i>E</i>)-(2,3-diiodoprop-2-en-1-yl)oxy]biphenyl
Shah, Kiramat; Raza Shah, M.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o568–; doi:10.1107/S1600536811003874

data_2229425
_publ_section_title
;
 4,4'-Bis[(<i>E</i>)-(2,3-diiodoprop-2-en-1-yl)oxy]biphenyl
;
_journal_coeditor_code           JH2264
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o568
_journal_paper_doi               10.1107/S1600536811003874
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H14 I4 O2'
_chemical_formula_moiety         'C18 H14 I4 O2'
_chemical_formula_sum            'C18 H14 I4 O2'
_chemical_formula_weight         769.89
_chemical_name_systematic
;
4,4'-Bis[(<i>E</i>)-(2,3-diiodoprop-2-en-1-yl)oxy]biphenyl
;
_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                105.760(4)
_cell_angle_beta                 101.433(3)
_cell_angle_gamma                108.211(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0470(4)
_cell_length_b                   10.2267(4)
_cell_length_c                   11.3581(4)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1718
_cell_measurement_theta_min      2.3888
_cell_volume                     1014.45(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8121
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.379
_refine_diff_density_min         -1.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+2.8781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                4118
_reflns_number_total             4502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2264.cif
_cod_data_source_block           I
_cod_original_cell_volume        1014.45(7)
_cod_database_code               2229425
_cod_database_fobs_code          2229425