Tailoring the Binding Properties of Phosphazane Anion Receptors and Transporters.
Plajer, Alex J.; Zhu, Jinbo; Proehm, Patrick; Bond, Andrew D.; Keyser, Ulrich F.; Wright, Dominic S.; Journal of the American Chemical Society 141 (2019) 8807–8815; doi:10.1021/jacs.9b00504

data_4127585
_publ_section_title
;
 Tailoring the Binding Properties of Phosphazane Anion Receptors and
 Transporters.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8807
_journal_page_last               8815
_journal_paper_doi               10.1021/jacs.9b00504
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C32 H14 F24 N4 P2, C6 H16 N +, Cl -'
_chemical_formula_sum            'C38 H30 Cl F24 N5 P2'
_chemical_formula_weight         1110.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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_creation_method           SHELXL-2018/1
_cell_angle_alpha                87.935(2)
_cell_angle_beta                 82.314(2)
_cell_angle_gamma                67.010(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4964(4)
_cell_length_b                   13.1178(4)
_cell_length_c                   15.3713(5)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      2.90
_cell_volume                     2298.41(13)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.654
_diffrn_reflns_theta_max         66.654
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0772P)^2^+4.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6452
_reflns_number_total             8070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00504_si_004.cif
_cod_data_source_block           5_Et3NHCl
_cod_database_code               4127585
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP_182
_cambridge_data_id               DW_B1_0270
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              34377
_shelx_hkl_checksum              91001