Threaded structures based on the benzo-21-crown-7/secondary ammonium salt recognition motif using esters as end groups.
Zheng, Bo; Zhang, Mingming; Yan, Xuzhou; Huang, Feihe; Organic & biomolecular chemistry 11 (2013) 3880–3885; doi:10.1039/c3ob40577j

data_7152955
_publ_section_title
;
 Threaded structures based on the benzo-21-crown-7/secondary ammonium salt
 recognition motif using esters as end groups.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3880
_journal_page_last               3885
_journal_paper_doi               10.1039/c3ob40577j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C18 H28 O7, C16 H26 N O2, F6 P '
_chemical_formula_sum            'C34 H54 F6 N O9 P'
_chemical_formula_weight         765.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3036(6)
_cell_length_b                   15.0552(5)
_cell_length_c                   31.5788(9)
_cell_measurement_reflns_used    7020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4372
_cell_measurement_theta_min      2.8035
_cell_volume                     7846.8(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32763
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.9362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         14325
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1643P)^2^+5.9812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.3046
_reflns_number_gt                8849
_reflns_number_total             14325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob40577j.txt
_cod_data_source_block           120515_zb_2401
_cod_original_cell_volume        7846.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7152955