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_7053377
_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         'C26 H23 N2 P Se'
_chemical_formula_sum            'C26 H23 N2 P Se'
_chemical_formula_weight         473.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.187(10)
_cell_angle_beta                 95.998(13)
_cell_angle_gamma                109.128(14)
_cell_formula_units_Z            2
_cell_length_a                   9.761(3)
_cell_length_b                   10.318(3)
_cell_length_c                   12.940(4)
_cell_measurement_reflns_used    3784
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      1.76
_cell_volume                     1100.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6685
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.2022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2758
_reflns_number_total             3806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00570f.txt
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053377