Chalcogen bonds in the crystal structure of 4,7-dibromo-2,1,3-benzoselenadiazole, C6H2Br2N2Se
Wang, Weizhou; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 169–171; doi:10.1515/ncrs-2021-0425

data_8104991
_publ_section_title
;
 Chalcogen bonds in the crystal structure of
 4,7-dibromo-2,1,3-benzoselenadiazole, C6H2Br2N2Se
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              169
_journal_page_last               171
_journal_paper_doi               10.1515/ncrs-2021-0425
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C6 H2 Br2 N2 Se'
_chemical_formula_sum            'C6 H2 Br2 N2 Se'
_chemical_formula_weight         340.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 102.124(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7277(4)
_cell_length_b                   19.6360(6)
_cell_length_c                   10.8656(5)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    290
_cell_measurement_theta_max      27.6320
_cell_measurement_theta_min      3.9590
_cell_volume                     1611.98(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      290
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -20.00  25.00   1.00    6.53    --  -13.49 -99.00-150.00   45
  2  \w    -12.00  82.00   1.00    6.53    --   14.89  77.00  60.00   94
  3  \w    -53.00  42.00   1.00    6.53    --   14.89 -77.00 -60.00   95
  4  \w    -12.00  82.00   1.00    6.53    --   14.89  77.00 -30.00   94
  5  \w    -52.00  32.00   1.00    6.53    --   14.89 -57.00  90.00   84
  6  \w     -4.00  84.00   1.00    6.53    --   14.89  38.00-120.00   88
  7  \w    -86.00 -46.00   1.00    6.53    --  -13.49-178.00  90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0623717000
_diffrn_orient_matrix_UB_12      -0.0141403000
_diffrn_orient_matrix_UB_13      0.0508755000
_diffrn_orient_matrix_UB_21      -0.0259943000
_diffrn_orient_matrix_UB_22      -0.0332403000
_diffrn_orient_matrix_UB_23      -0.0219475000
_diffrn_orient_matrix_UB_31      0.0651692000
_diffrn_orient_matrix_UB_32      0.0002827000
_diffrn_orient_matrix_UB_33      -0.0372536000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.460
_diffrn_reflns_theta_min         3.402
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.809
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2375
_reflns_number_total             3636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0425_suppl.cif
_cod_data_source_block           wzw20201015-1
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H4 Br4 N4 Se2'
_cod_original_formula_weight         681.75
_cod_original_formula_moiety         '2(C6 H2 Br2 N2 Se)'
_cod_original_formula_units_Z            4
_cod_database_code               8104991
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10)
;