Supramolecular assembly of heterocirculenes in 2D and 3D.
Ivasenko, Oleksandr; Macleod, Jennifer M; Chernichenko, Konstantin Yu; Balenkova, Elizabeth S; Shpanchenko, Roman V; Nenajdenko, Valentine G; Rosei, Federico; Perepichka, Dmitrii F; Chemical communications (Cambridge, England) 34 (2009) 1192–1194; doi:10.1039/b819532c

data_7104229
_publ_section_title
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 Supramolecular assembly of heterocirculenes in 2D and 3D.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1192
_journal_page_last               1194
_journal_paper_doi               10.1039/b819532c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C16 S4.683 Se3.317'
_chemical_formula_sum            'C16 S4.683 Se3.317'
_chemical_formula_weight         604.2
_chemical_name_common
;
1,12:3,4:6,7:9,10-tetraepiselenocycloocta(1,2-c:3,4-c':5,6-
c'':7,8-c''')\ tetrathiophene
;
_chemical_name_systematic
;
1,12:3,4:6,7:9,10-tetraepiselenocycloocta[1,2-c:3,4-c':5,6-c":7,8-c"']\
tetrathiophene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0290(8)
_cell_length_b                   16.680(3)
_cell_length_c                   11.270(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_volume                     755.3(2)
_computing_cell_refinement       'CAD4 Users Manual (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD4 Users Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'CAD4 Users Manual (Enraf-Nonius, 1988)'
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CAD-4
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2731
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    8.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.6561
_exptl_crystal_description       needle
_exptl_crystal_F_000             567
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.90
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.35
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_number_parameters     113
_refine_ls_number_reflns         902
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.0037
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.003025F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1032
_reflns_number_total             1325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819532c.txt
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               7104229