2,4,6-Tris(4-nitrophenoxy)-1,3,5-triazine: a hexagonal host framework stabilised by the NO2-trimer supramolecular synthon
Jetti, Ram K. R.; Thallapally, Praveen K.; Nangia, Ashwini; Lam, Chi-Keung; Mak, Thomas C. W.; Chemical Communications  (2002) 952–; doi:10.1039/b200152g

data_7114533
_publ_section_title
;
 2,4,6-Tris(4-nitrophenoxy)-1,3,5-triazine: a hexagonal host framework
 stabilised by the NO2-trimer supramolecular synthon
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              952
_journal_paper_doi               10.1039/b200152g
_journal_year                    2002
_chemical_formula_sum            'C48 H30 N12 O18'
_chemical_formula_weight         1062.84
_chemical_name_systematic
; 
2,4,6-Tris-(4-nitrophenoxy)-1,3,5-triazine, Benzene solvate
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.195(2)
_cell_length_b                   14.195(2)
_cell_length_c                   20.941(5)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      -30
_cell_volume                     3654.3(11)
_computing_cell_refinement
;
SAINT-PLUS for WINDOWS NT Version 5.0, Bruker AXS, Inc., Madison, Wisconsin, 
USA (1997)
;
_computing_data_collection
'SMART for Windows NT, Bruker AXS, Inc., Madison, Wisconsin, USA (1997)'
_computing_data_reduction
;
SAINT-PLUS for WINDOWS NT Version 5.0, Bruker AXS, Inc., Madison, Wisconsin, 
USA (1997
;
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTON (Spek, 1992)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD 1000 diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.6054
_diffrn_reflns_av_sigmaI/netI    0.2895
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6308
_diffrn_reflns_theta_full        24.03
_diffrn_reflns_theta_max         24.03
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.012(3)
_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   1.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.884
_refine_ls_R_factor_all          0.2345
_refine_ls_R_factor_gt           0.1519
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3574
_reflns_number_gt                356
_reflns_number_total             1286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200152g.txt
_cod_data_source_block           2(2).(C6H6)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7114533