Hemispherand-Strapped Calix[4]pyrrole: An Ion-pair Receptor for the Recognition and Extraction of Lithium Nitrite.
He, Qing; Zhang, Zhan; Brewster, James T.; Lynch, Vincent M.; Kim, Sung Kuk; Sessler, Jonathan L.; Journal of the American Chemical Society 138 (2016) 9779–9782; doi:10.1021/jacs.6b05713

data_4130677
_publ_section_title
;
 Hemispherand-Strapped Calix[4]pyrrole: An Ion-pair Receptor for the
 Recognition and Extraction of Lithium Nitrite.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9779
_journal_page_last               9782
_journal_paper_doi               10.1021/jacs.6b05713
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C52.5 H68 N8 O7.5'
_chemical_formula_weight         931.14
_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-2014/7
_cell_angle_alpha                110.412(2)
_cell_angle_beta                 99.661(2)
_cell_angle_gamma                90.596(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3956(6)
_cell_length_b                   20.1626(11)
_cell_length_c                   23.5767(13)
_cell_measurement_temperature    100(2)
_cell_volume                     4991.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81578
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.015
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1996
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         22851
_refine_ls_number_restraints     822
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+7.0162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11825
_reflns_number_total             22851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05713_si_009.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C52.50 H68 N8 O7.50'
_cod_database_code               4130677
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2672
_shelx_hkl_checksum              45214