Halogenated tennimides and trezimides: impact of halogen bonding and solvent role on porous network formation and inclusion
Mocilac, P.; Gallagher, J. F.; CrystEngComm 18 (2016) 2375–; doi:10.1039/C5CE02052B

data_7224360
_publ_section_title
;
 Halogenated tennimides and trezimides: impact of halogen bonding and
 solvent role on porous network formation and inclusion
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2375
_journal_paper_doi               10.1039/C5CE02052B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C52 H28 Cl4 N8 O8, 0.8(C H Cl3)'
_chemical_formula_sum            'C52.8 H28.8 Cl6.4 N8 O8'
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_chemical_name_common            'ClIO4 chloroform solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   geom
_audit_block_doi                 10.5517/cc14n9nr
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_audit_update_record
;
2015-04-28 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   19.1005(8)
_cell_length_c                   19.0658(7)
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_cell_measurement_temperature    294(2)
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_cell_volume                     5095.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
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_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1877
_diffrn_reflns_av_unetI/netI     0.1626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        1
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             2297.6
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
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_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   0.703
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_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^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1275
_reflns_number_total             4130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02052b2.cif
_cod_data_source_block           12-007
_cod_depositor_comments
'Adding full bibliography for 7224352--7224361.cif.'
_cod_original_formula_sum        'C52.80 H28.80 Cl6.40 N8 O8'
_cod_database_code               7224360
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.581
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_shelx_res_checksum              19511