Unusual intermolecular "through-space" j couplings in p-se heterocycles.
Sanz Camacho, Paula; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Green, Timothy F. G.; Yates, Jonathan R.; Dawson, Daniel M.; Woollins, J. Derek; Ashbrook, Sharon E.; Journal of the American Chemical Society 137 (2015) 6172–6175; doi:10.1021/jacs.5b03353

data_4123678
_publ_section_title
;
 Unusual intermolecular &quot;through-space&quot; j couplings in p-se
 heterocycles.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6172
_journal_page_last               6175
_journal_paper_doi               10.1021/jacs.5b03353
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C13 H13 P Se2'
_chemical_formula_sum            'C13 H13 P Se2'
_chemical_formula_weight         358.14
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.421(8)
_cell_angle_beta                 104.690(7)
_cell_angle_gamma                106.308(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6709(17)
_cell_length_b                   9.404(2)
_cell_length_c                   10.484(2)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.04
_cell_volume                     649.1(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.353
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4082
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.044
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.790
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                1796
_reflns_number_total             2221
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b03353_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4123677--4123678.cif.'
_cod_original_cell_volume        649.1(3)
_cod_database_code               4123678
_shelx_res_checksum              94163
_shelx_hkl_checksum              24417