Expanding Reversible Chalcogenide Binding: Supramolecular Receptors for the Hydroselenide (HSe‒) Anion
Fargher, Hazel; Lau, Nathanael; Zakharov, Lev; Haley, Michael M.; Johnson, Darren; Pluth, Michael D.; Chemical Science  (2019) –; doi:10.1039/C8SC03968B

data_1550253
_publ_section_title
;
 Expanding Reversible Chalcogenide Binding: Supramolecular Receptors for
 the Hydroselenide (HSe--) Anion
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03968B
_journal_year                    2019
_chemical_formula_sum            'C36 H31 F18 N4 O3'
_chemical_formula_weight         909.65
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-02 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                103.008(3)
_cell_angle_beta                 102.996(3)
_cell_angle_gamma                105.924(3)
_cell_formula_units_Z            4
_cell_length_a                   13.8015(7)
_cell_length_b                   18.0488(9)
_cell_length_c                   18.1383(9)
_cell_measurement_reflns_used    8306
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.94
_cell_measurement_theta_min      3.12
_cell_volume                     4030.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        49.991
_diffrn_reflns_theta_max         49.991
_diffrn_reflns_theta_min         2.626
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1844
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, Hexane'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_platon_squeeze_details
; 
Two highly disordered hexane solvent molecules, C6H14, 
50 electrons, were treated by SQUEEZE. 
;
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0593P)^2^+6.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6669
_reflns_number_total             8261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03968b2.cif
_cod_data_source_block           cu_mplu65_0m_a_sqd
_cod_database_code               1550253
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.986
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              67804