From diiodo Tröger's bases towards halogen-bonded porous organic crystalline materials
González, Lucía; Graus, Sara; Tejedor, Rosa María; López, Pilar; Elguero, José; Serrano, José Luis; Uriel, Santiago; CrystEngComm 20 (2018) 3167–; doi:10.1039/C8CE00557E

data_7230725
_publ_section_title
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 From diiodo Tr\"oger's bases towards halogen-bonded porous organic
 crystalline materials
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3167
_journal_paper_doi               10.1039/C8CE00557E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C16 H14 Cl2 I2 N2'
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_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-05-11 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8602(6)
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_cell_volume                     3526.5(2)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
(compiled Apr 13 2006,12:24:59)
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_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
(compiled Apr 13 2006,12:24:59)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
(compiled Apr 13 2006,12:24:59)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        24.752
_diffrn_reflns_theta_max         24.752
_diffrn_reflns_theta_min         3.145
_exptl_absorpt_coefficient_mu    3.867
_exptl_absorpt_correction_T_max  0.922
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
(compiled Apr 13 2006,12:24:59)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.17
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_refine_ls_abs_structure_details
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 Classical Flack method preferred over Parsons because s.u. lower.
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_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.763
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+4.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.730
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                2553
_reflns_number_total             2614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00557e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7230723--7230726.cif.'
_cod_database_code               7230725
_shelx_shelxl_version_number     2018/3
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