Quantification of Nitrate-π Interactions and Selective Transport of Nitrate Using Calix[4]pyrroles with Two Aromatic Walls
Louis Adriaenssens; Carolina Estarellas; Andreas Vargas Jentzsch; Marta Martinez Belmonte; Stefan Matile; Pablo Ballester; Journal of the American Chemical Society 135 (2013) 8324–8330; doi:10.1021/ja4021793

data_4119834
_publ_section_title
;
 Quantification of Nitrate-\p Interactions and Selective Transport of
 Nitrate Using Calix[4]pyrroles with Two Aromatic Walls
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8324
_journal_page_last               8330
_journal_paper_doi               10.1021/ja4021793
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C44 H51 N11 O11'
_chemical_formula_weight         909.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.978(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.062(3)
_cell_length_b                   20.060(2)
_cell_length_c                   20.986(5)
_cell_measurement_reflns_used    1312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.78
_cell_volume                     9065(3)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73912
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         0.95
_diffrn_source                   'Rotating anode x-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         24243
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0792P)^2^+1.9577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                15325
_reflns_number_total             24243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4021793_si_002.cif
_cod_data_source_block           lab639ii_ins
_cod_database_code               4119834