An ion pair receptor facilitating the extraction of chloride salt from the aqueous to the organic phase
Zdanowski, Szymon; Piątek, Piotr; Romański, Jan; New J. Chem. 40 (2016) 7190–; doi:10.1039/C6NJ01482H

data_7055629
_publ_section_title
;
 An ion pair receptor facilitating the extraction of chloride salt from
 the aqueous to the organic phase
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              7190
_journal_paper_doi               10.1039/C6NJ01482H
_journal_volume                  40
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C45 H53 F12 N5 O12 S2'
_chemical_formula_weight         1148.04
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                75.104(5)
_cell_angle_beta                 81.510(5)
_cell_angle_gamma                77.835(5)
_cell_formula_units_Z            1
_cell_length_a                   8.8305(17)
_cell_length_b                   9.1614(18)
_cell_length_c                   16.760(3)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      26.1087
_cell_measurement_theta_min      2.3390
_cell_volume                     1274.6(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40481
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details
;
Flack x determined using 4680 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0291P)^2^+0.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                9686
_reflns_number_total             10005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01482h2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7055629.cif.'
_cod_database_code               7055629
_shelx_res_checksum              11897