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_2108354
_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), C6 H4 O2'
_chemical_formula_sum            'C36 H34 N6 O2 Se6'
_chemical_formula_weight         1056.46
_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             2017-12-12T15:05:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.538(5)
_cell_angle_beta                 117.528(5)
_cell_angle_gamma                95.282(5)
_cell_formula_units_Z            1
_cell_length_a                   10.008(2)
_cell_length_b                   10.4345(19)
_cell_length_c                   10.760(2)
_cell_measurement_reflns_used    3951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.74
_cell_measurement_wavelength     0.71073
_cell_volume                     985.3(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.018177
_diffrn_orient_matrix_UB_12      -0.029041
_diffrn_orient_matrix_UB_13      -0.080572
_diffrn_orient_matrix_UB_21      -0.109758
_diffrn_orient_matrix_UB_22      0.001444
_diffrn_orient_matrix_UB_23      -0.067245
_diffrn_orient_matrix_UB_31      0.023667
_diffrn_orient_matrix_UB_32      0.092458
_diffrn_orient_matrix_UB_33      -0.011195
_diffrn_radiation_monochromator  graphite
_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  0.0878
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24136
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.073
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.61
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+1.8613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0
_reflns_number_gt                2412
_reflns_number_total             4486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5020sup1.cif
_cod_data_source_block           1BQ
_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(C6 H4 O2)'
_cod_original_formula_sum        'C18 H17 N3 O Se3'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     528.23
_cod_database_code               2108354
_shelx_res_checksum              91212
_shelx_hkl_checksum              40426