Lower Rim 1,3-Di{bis(2-picolyl)}amide Derivative of Calix[4]arene (L) as Ratiometric Primary Sensor toward Ag+ and the Complex of Ag+ as Secondary Sensor toward Cys: Experimental, Computational, and Microscopy Studies and INHIBIT Logic Gate Properties of L
Roymon Joseph; Balaji Ramanujam; Amitabha Acharya; Chebrolu P. Rao; Journal of Organic Chemistry 74 (2009) 8181–8190; doi:10.1021/jo901676s

data_4024956
_publ_contact_author_address
;Department of Chemistry,
Indian Insitute of Technology Bombay,
Powai, Mumbai,
Maharashtra,
India 400 076
;
_publ_contact_author_email       roymon@chem.iitb.ac.in,cprao@iitb.ac.in
_publ_contact_author_fax         +91-22-25723480
_publ_contact_author_name        'Roymon Joseph, Chebrolu Pulla Rao'
_publ_contact_author_phone       +91-22-25767162
_publ_section_title
;
Lower Rim 1,3-Di{bis(2-picolyl)}amide Derivative of Calix[4]arene (L) as
Ratiometric Primary Sensor toward Ag+ and the Complex of Ag+ as Secondary
Sensor toward Cys: Experimental, Computational, and Microscopy Studies and
INHIBIT Logic Gate Properties of L
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8181
_journal_page_last               8190
_journal_paper_doi               10.1021/jo901676s
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C74 H89 N6 O8'
_chemical_formula_weight         1190.51
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                105.044(14)
_cell_angle_beta                 91.322(14)
_cell_angle_gamma                95.205(16)
_cell_formula_units_Z            2
_cell_length_a                   12.081(3)
_cell_length_b                   12.384(2)
_cell_length_c                   23.637(3)
_cell_measurement_reflns_used    2910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6975
_cell_measurement_theta_min      3.0776
_cell_volume                     3397.1(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31825
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         11880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2961
_reflns_number_gt                5136
_reflns_number_total             11880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901676s_si_002.cif
_cod_data_source_block           L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024956