Structural diversity in the products formed by the reactions of 2-arylselanyl pyridine derivatives and dihalogens
Montis, Riccardo; Arca, Massimiliano; Aragoni, M. Carla; Blake, Alexander J.; Castellano, Carlo; Demartin, Francesco; Isaia, Francesco; Lippolis, Vito; Pintus, Anna; Lenardão, Eder J.; Perin, Gelson; O'Connor, Alice E.; Thurow, Samuel; New Journal of Chemistry 42 (2018) 10592–; doi:10.1039/C8NJ00495A

data_7057155
_publ_section_title
;
 Structural diversity in the products formed by the reactions of
 2-arylselanyl pyridine derivatives and dihalogens
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10592
_journal_paper_doi               10.1039/C8NJ00495A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C17 H13 Br2 N Se2'
_chemical_formula_weight         549.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-03-06 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.346(6)
_cell_length_b                   40.527(8)
_cell_length_c                   5.7826(12)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.39
_cell_volume                     7346(3)
_computing_data_reduction        'Bruker AXS SAINT software'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17221
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.008
_diffrn_reflns_theta_min         2.010
_exptl_absorpt_coefficient_mu    8.373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Area-Detector Absorption Correction Program, 
Bruker AXS Inc., Madison, Wisconsin, USA, 2000
Rint for all data  0.116 with corrections  0.038
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       needle
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.749
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 1541 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+12.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3877
_reflns_number_total             4440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00495a2.cif
_cod_data_source_block           L4Br2
_cod_depositor_comments
'Adding full bibliography for 7057153--7057162.cif.'
_cod_database_code               7057155
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              62320