Simple dinitro substituted calix[4]arene forming a honeycomb-like architecture with hydrophobic channels
Gruber, Tobias; Eißmann, Frank; Gruner, Margit; Heinz, Luisa G.; Seichter, Wilhelm; Weber, Edwin; CrystEngComm 16 (2014) 3730–; doi:10.1039/c3ce41819g

data_7214313
_publ_section_title
;
 Simple dinitro substituted calix[4]arene forming a honeycomb-like
 architecture with hydrophobic channels
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3730
_journal_paper_doi               10.1039/c3ce41819g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H30 N2 O8, 0.34(C3 H6 O)'
_chemical_formula_sum            'C33 H32 N2 O8.34'
_chemical_formula_weight         589.94
_chemical_name_systematic
;
?
;
_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            18
_cell_length_a                   39.3244(3)
_cell_length_b                   39.3244(3)
_cell_length_c                   10.4186(2)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.29
_cell_volume                     13952.9(3)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2004)'
_computing_data_collection       'Kappa APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            105784
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0600P)^2^+22.8232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                5211
_reflns_number_total             7896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41819g.txt
_cod_data_source_block           togr4ax
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7214313