Synthesis and X-ray structures of new phosphorus–selenium heterocycles with an E–P(Se)–E′ (E, E′ = N, S, Se) linkage
Hua, Guoxiong; Fuller, Amy L.; Li, Yang; Slawin, Alexandra M. Z.; Woollins, J. Derek; New Journal of Chemistry 34 (2010) 1565–; doi:10.1039/b9nj00570f

data_7053379
_publ_section_title
;
 Synthesis and X-ray structures of new phosphorus--selenium heterocycles
 with an E--P(Se)--E&#x2032; (E, E&#x2032; = N, S, Se) linkage
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1565
_journal_paper_doi               10.1039/b9nj00570f
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C16 H11 P S2 Se '
_chemical_formula_sum            'C16 H11 P S2 Se'
_chemical_formula_weight         377.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.3449(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.5293(6)
_cell_length_b                   9.9922(7)
_cell_length_c                   18.1201(12)
_cell_measurement_reflns_used    13696
_cell_measurement_temperature    125.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1539.87(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15498
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3516
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0327P)^2^+1.5033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2729
_reflns_number_total             3516
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b9nj00570f.txt
_cod_data_source_block           '_hua16_in_P21/c'
_cod_original_formula_sum        'C16 H11 P S2 Se '
_cod_database_code               7053379