Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs
Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc; Acta Crystallographica Section B 75 (2019) 34–38; doi:10.1107/S2052520618017778

data_2108353
_publ_section_title
;
 Co-crystals of an organic triselenocyanate with ditopic Lewis bases:
 recurrent chalcogen bond interactions motifs
;
_journal_coeditor_code           AW5020SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              34
_journal_page_last               38
_journal_paper_doi               10.1107/S2052520618017778
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         '2(C15 H15 N3 Se3), C8 H12 N2'
_chemical_formula_sum            'C38 H42 N8 Se6'
_chemical_formula_weight         1084.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-02-14T14:38:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.528(10)
_cell_angle_beta                 69.844(8)
_cell_angle_gamma                87.528(9)
_cell_formula_units_Z            1
_cell_length_a                   9.797(3)
_cell_length_b                   10.560(3)
_cell_length_c                   10.656(3)
_cell_measurement_reflns_used    6066
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.85
_cell_measurement_wavelength     0.71073
_cell_volume                     1033.5(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.008478
_diffrn_orient_matrix_UB_12      0.091236
_diffrn_orient_matrix_UB_13      -0.026388
_diffrn_orient_matrix_UB_21      0.052986
_diffrn_orient_matrix_UB_22      0.024338
_diffrn_orient_matrix_UB_23      0.060075
_diffrn_orient_matrix_UB_31      0.094629
_diffrn_orient_matrix_UB_32      -0.008739
_diffrn_orient_matrix_UB_33      -0.075479
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.059
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_min         1.931
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.349
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.8648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0
_reflns_number_gt                2995
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5020sup1.cif
_cod_data_source_block           1TMP
_cod_depositor_comments
;
Adding full bibliography for 2108353--2108355.cif.

2019-10-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C15 H15 N3 Se3, 0.5(C8 H12 N2)'
_cod_original_formula_sum        'C19 H21 N4 Se3'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     542.28
_cod_database_code               2108353
_shelx_res_checksum              39396
_shelx_hkl_checksum              88650