Phosphorescent Cocrystals Assembled by 1,4-Diiodotetrafluorobenzene and Fluorene and Its Heterocyclic Analogues Based on C–I···π Halogen Bonding
Gao, Hai Yue; Zhao, Xiao Ran; Wang, Hui; Pang, Xue; Jin, Wei Jun; Crystal Growth & Design 12 (2012) 4377–; doi:10.1021/cg300515a

data_4506644
_publ_section_title
;
 Phosphorescent Cocrystals Assembled by 1,4-Diiodotetrafluorobenzene
 and Fluorene and Its Heterocyclic Analogues Based on
 C--I&#x00B7;&#x00B7;&#x00B7;\p Halogen Bonding
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_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4377
_journal_paper_doi               10.1021/cg300515a
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C24 H8 F8 I4 S'
_chemical_formula_weight         987.96
_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                74.322(4)
_cell_angle_beta                 89.801(4)
_cell_angle_gamma                82.231(4)
_cell_formula_units_Z            1
_cell_length_a                   6.1468(15)
_cell_length_b                   9.385(2)
_cell_length_c                   12.214(3)
_cell_measurement_reflns_used    1766
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.28
_cell_volume                     671.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3215
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    4.785
_exptl_absorpt_correction_T_max  0.2636
_exptl_absorpt_correction_T_min  0.2385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.156(7)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0791P)^2^+1.6628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                1961
_reflns_number_total             2399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300515a_si_005.cif
_cod_data_source_block           111204a_0m
_cod_depositor_comments
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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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506644