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_7057156
_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            'C11 H8 Br Cl I N Se'
_chemical_formula_weight         475.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                104.07(3)
_cell_angle_beta                 107.51(3)
_cell_angle_gamma                103.00(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8181(16)
_cell_length_b                   9.764(2)
_cell_length_c                   10.419(2)
_cell_measurement_reflns_used    5289
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.17
_cell_volume                     696.5(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.894
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7466
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.753
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    7.945
_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  0.145 with corrections  0.025
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_description       pseudoprism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
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_exptl_transmission_factor_min   0.540
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0364P)^2^+1.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3667
_reflns_number_total             4244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00495a2.cif
_cod_data_source_block           L1IBr
_cod_depositor_comments
'Adding full bibliography for 7057153--7057162.cif.'
_cod_original_cell_volume        696.5(3)
_cod_database_code               7057156
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              41022