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_7224356
_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
'4(C39 H21 Cl3 N6 O6), 2(C1.60 H4.80 O0.80 S0.80), 5.92(C2 H6 O)'
_chemical_formula_sum            'C171.04 H129.12 Cl12 N24 O36.52 S7.52'
_chemical_formula_weight         3771.47
_chemical_name_common            (ClIO)3:DMSO:H2O
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14n40y
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   55.0537(10)
_cell_length_b                   36.3597(5)
_cell_length_c                   10.6018(2)
_cell_measurement_reflns_used    8469
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      63.3
_cell_measurement_theta_min      2.43
_cell_volume                     21222.0(6)
_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)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Xcalibur, Sapphire3, Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4574
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         63.43
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         33213
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.4438
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABSFAC, Clark and Reid, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             7759.4
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1092P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                4009
_reflns_number_total             4574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5ce02052b2.cif
_cod_data_source_block           ClIO3_DMSO_H2O_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224352--7224361.cif.
;
_cod_database_code               7224356