Halide ion recognition via chalcogen bonding in the solid state and in solution. Directionality and linearity
Kumar, Vijith; Leroy, César; Bryce, David L.; CrystEngComm 20 (2018) 6406–; doi:10.1039/C8CE01365A

data_7237084
_publ_section_title
;
 Halide ion recognition via chalcogen bonding in the solid state and in
 solution. Directionality and linearity
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6406
_journal_paper_doi               10.1039/C8CE01365A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C16 H36 N, C10 H8 N2 Se2,Cl'
_chemical_formula_sum            'C26 H44 Cl N3 Se2'
_chemical_formula_weight         592.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-10 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.041(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5130(13)
_cell_length_b                   14.1548(18)
_cell_length_c                   17.6517(18)
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.20
_cell_volume                     3068.6(6)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics
'Olex2 (Dolomanov et al., 2009), Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1727
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73740
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0909
_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^)+63.1347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1713
_reflns_number_total             2901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01365a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7237084
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.752
_shelx_res_checksum              9737