Triazole-Linked Anthracenyl-Appended Calix[4]arene Conjugate As Receptor for Co(II): Synthesis, Spectroscopy, Microscopy, and Computational Studies
V. V. Sreenivasu Mummidivarapu; Vijaya Kumar Hinge; Khatija Tabbasum; Rajesh G. Gonnade; Chebrolu P. Rao; Journal of Organic Chemistry 78 (2013) 3570–3576; doi:10.1021/jo400038x

data_4028138
_publ_section_title
;
 Triazole-Linked Anthracenyl-Appended Calix[4]arene Conjugate As Receptor
 for Co(II): Synthesis, Spectroscopy, Microscopy, and Computational
 Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3570
_journal_page_last               3576
_journal_paper_doi               10.1021/jo400038x
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C80 H82 N6 O4, 2(CHCl3)'
_chemical_formula_sum            'C82 H84 Cl6 N6 O4'
_chemical_formula_weight         1430.25
_chemical_name_common            CALIXARENE
_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                70.017(6)
_cell_angle_beta                 73.553(6)
_cell_angle_gamma                74.051(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8268(14)
_cell_length_b                   16.8384(18)
_cell_length_c                   19.527(2)
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.27
_cell_volume                     3726.5(7)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT(Bruker, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'BRUKER SMART APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega and phi Scan'
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         12858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1034
_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^)+(0.0745P)^2^+12.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2368
_reflns_number_gt                8766
_reflns_number_total             12858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400038x_si_002.cif
_cod_data_source_block           sv04
_cod_database_code               4028138