Synthesis and recognition properties of calix[4]arene semitubes as ditopic hosts for N-alkylpyridinium ion pairs
Vita, Francesco; Vorti, Michela; Orlandini, Guido; Zanichelli, Valeria; Massera, Chiara; Ugozzoli, Franco; Arduini, Arturo; Secchi, Andrea; CrystEngComm 18 (2016) 5017–; doi:10.1039/C6CE00268D

data_7224963
_publ_section_title
;
 Synthesis and recognition properties of calix[4]arene semitubes as
 ditopic hosts for N-alkylpyridinium ion pairs
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5017
_journal_paper_doi               10.1039/C6CE00268D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C64 H60 Cl4 O8'
_chemical_formula_weight         1098.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.866(2)
_cell_angle_beta                 89.179(2)
_cell_angle_gamma                75.592(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5740(10)
_cell_length_b                   15.7850(10)
_cell_length_c                   17.417(2)
_cell_measurement_reflns_used    36740
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     2815.0(5)
_computing_cell_refinement       'SAINT brucker software'
_computing_data_collection       'Brucker Software'
_computing_data_reduction        'SAINT brucker software'
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Brucker Smart Apex II'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36370
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  1.1
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   'Empirical (Brucker software)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick column'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12371
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3410
_reflns_number_gt                6573
_reflns_number_total             12371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00268d1.cif
_cod_data_source_block           as08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224962--7224963.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224963