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_4127583
_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         'C24 H26 F12 N4 P2, C6 H16 N +, Cl -'
_chemical_formula_sum            'C30 H42 Cl F12 N5 P2'
_chemical_formula_weight         798.07
_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                90.270(2)
_cell_angle_beta                 98.808(2)
_cell_angle_gamma                103.186(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5938(3)
_cell_length_b                   12.6025(5)
_cell_length_c                   18.7895(7)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      3.61
_cell_volume                     1956.29(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  0.0542
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22203
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.699
_diffrn_reflns_theta_max         66.699
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.8066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5153
_reflns_number_total             6854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00504_si_002.cif
_cod_data_source_block           A-1c_Et3NHCl
_cod_database_code               4127583
_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_121 P(III)'
_cambridge_data_id               DW_B1_0255
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              16097
_shelx_hkl_checksum              26674