3-(Dicyanomethylidene)indan-1-one-Functionalized Calix[4]arene-Calix[4]pyrrole Hybrid: An Ion-Pair Sensor for Cesium Salts.
Yeon, Yerim; Leem, Soojung; Wagen, Corin; Lynch, Vincent M.; Kim, Sung Kuk; Sessler, Jonathan L.; Organic letters 18 (2016) 4396–4399; doi:10.1021/acs.orglett.6b02155

data_1555712
_publ_section_title
;
 3-(Dicyanomethylidene)indan-1-one-Functionalized
 Calix[4]arene-Calix[4]pyrrole Hybrid: An Ion-Pair Sensor for Cesium
 Salts.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4396
_journal_page_last               4399
_journal_paper_doi               10.1021/acs.orglett.6b02155
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C89 H84 N4 O6, 2 C H Cl3'
_chemical_formula_sum            'C91 H86 Cl6 N6 O7'
_chemical_formula_weight         1588.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                108.103(3)
_cell_angle_beta                 97.486(3)
_cell_angle_gamma                103.078(3)
_cell_formula_units_Z            2
_cell_length_a                   14.8278(10)
_cell_length_b                   15.0838(10)
_cell_length_c                   20.0662(12)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.16
_cell_volume                     4056.5(5)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M. 2013'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60391
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.992
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       needles
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.677
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         14242
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+3.9869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8792
_reflns_number_total             14242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02155_si_001.cif
_cod_data_source_block           shelx
_cod_database_code               1555712
_shelxl_version_number           2013-4
_shelx_res_checksum              98553
_shelx_hkl_checksum              89736
_shelx_fab_checksum              21090