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_7214312
_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'
_chemical_formula_sum            'C32 H30 N2 O8'
_chemical_formula_weight         570.58
_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                   39.4134(4)
_cell_length_b                   39.4134(4)
_cell_length_c                   10.4024(2)
_cell_measurement_reflns_used    7709
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.29
_cell_volume                     13994.3(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      93(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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            114418
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+17.1128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                6448
_reflns_number_total             8290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41819g.txt
_cod_data_source_block           togr_19_0m
_cod_original_cell_volume        13994.3(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7214312