#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007072
loop_
_publ_author_name
'Parveen, Sahrah'
'Kilian, Petr'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Synthesis and characterisation of four- and six-membered P-Se
 heterocycles.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2586
_journal_page_last               2590
_journal_paper_doi               10.1039/b517093a
_journal_year                    2006
_chemical_formula_moiety         'C12 H10 P2 Se6'
_chemical_formula_sum            'C12 H10 P2 Se6'
_chemical_formula_weight         689.90
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6219(10)
_cell_length_b                   9.9779(15)
_cell_length_c                   28.146(4)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     1859.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 0.9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1927
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7962
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    11.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.242662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1798
_reflns_number_total             2641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517093a.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7007072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.5637(2) 0.79513(15) 0.04347(5) 0.0489(4) Uani 1 1 d . . .
P1 P 0.4028(6) 0.6183(4) 0.05765(11) 0.0371(9) Uani 1 1 d . . .
Se2 Se 0.5878(2) 0.51450(16) 0.11389(4) 0.0461(4) Uani 1 1 d . . .
Se3 Se 0.3633(2) 0.34738(16) 0.13550(5) 0.0499(4) Uani 1 1 d . . .
P11 P 0.1687(6) 0.4519(4) 0.18928(12) 0.0465(11) Uani 1 1 d . . .
Se11 Se -0.0919(2) 0.3330(2) 0.19429(5) 0.0645(5) Uani 1 1 d . . .
Se12 Se 0.1470(3) 0.66941(17) 0.16465(5) 0.0563(5) Uani 1 1 d . . .
Se13 Se 0.0768(2) 0.64216(18) 0.08442(5) 0.0507(4) Uani 1 1 d . . .
C1 C 0.3824(19) 0.5040(13) 0.0089(4) 0.034(3) Uani 1 1 d . . .
C2 C 0.227(2) 0.4064(14) 0.0071(5) 0.046(4) Uani 1 1 d . . .
H2A H 0.1326 0.4008 0.0314 0.055 Uiso 1 1 calc R . .
C3 C 0.218(3) 0.3191(18) -0.0313(5) 0.070(5) Uani 1 1 d . . .
H3A H 0.1158 0.2557 -0.0330 0.084 Uiso 1 1 calc R . .
C4 C 0.361(3) 0.3260(19) -0.0668(5) 0.069(5) Uani 1 1 d . . .
H4A H 0.3540 0.2658 -0.0919 0.083 Uiso 1 1 calc R . .
C5 C 0.512(3) 0.4198(19) -0.0659(5) 0.068(5) Uani 1 1 d . . .
H5A H 0.6067 0.4239 -0.0902 0.082 Uiso 1 1 calc R . .
C6 C 0.520(2) 0.5079(16) -0.0281(5) 0.052(4) Uani 1 1 d . . .
H6A H 0.6221 0.5721 -0.0275 0.062 Uiso 1 1 calc R . .
C7 C 0.308(2) 0.4721(15) 0.2446(5) 0.052(4) Uani 1 1 d . . .
C8 C 0.231(3) 0.4135(17) 0.2849(5) 0.079(6) Uani 1 1 d . . .
H8A H 0.1113 0.3651 0.2838 0.095 Uiso 1 1 calc R . .
C9 C 0.336(4) 0.428(2) 0.3273(6) 0.097(7) Uani 1 1 d . . .
H9A H 0.2818 0.3938 0.3553 0.116 Uiso 1 1 calc R . .
C10 C 0.520(4) 0.494(2) 0.3282(8) 0.098(7) Uani 1 1 d . . .
H10A H 0.5940 0.4994 0.3561 0.117 Uiso 1 1 calc R . .
C11 C 0.586(3) 0.547(2) 0.2891(7) 0.100(7) Uani 1 1 d . . .
H11A H 0.7099 0.5910 0.2900 0.120 Uiso 1 1 calc R . .
C12 C 0.482(3) 0.5433(18) 0.2451(5) 0.070(6) Uani 1 1 d . . .
H12A H 0.5300 0.5870 0.2182 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Se1 115.3(4) . . ?
C1 P1 Se2 106.7(4) . . ?
Se1 P1 Se2 104.11(16) . . ?
C1 P1 Se13 104.3(5) . . ?
Se1 P1 Se13 116.85(18) . . ?
Se2 P1 Se13 109.15(14) . . ?
P1 Se2 Se3 99.58(11) . . ?
P11 Se3 Se2 102.19(13) . . ?
C7 P11 Se11 115.0(6) . . ?
C7 P11 Se3 109.7(5) . . ?
Se11 P11 Se3 104.76(18) . . ?
C7 P11 Se12 100.7(5) . . ?
Se11 P11 Se12 120.40(19) . . ?
Se3 P11 Se12 105.84(16) . . ?
P11 Se12 Se13 101.34(12) . . ?
P1 Se13 Se12 98.22(11) . . ?
C6 C1 C2 118.1(13) . . ?
C6 C1 P1 120.6(11) . . ?
C2 C1 P1 121.3(10) . . ?
C3 C2 C1 119.3(14) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C4 C3 C2 120.3(17) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 121.4(16) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 118.6(16) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C5 C6 C1 122.3(15) . . ?
C5 C6 H6A 118.9 . . ?
C1 C6 H6A 118.9 . . ?
C12 C7 C8 122.1(15) . . ?
C12 C7 P11 119.9(13) . . ?
C8 C7 P11 118.0(12) . . ?
C7 C8 C9 118.7(17) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C10 C9 C8 120.3(19) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119(2) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 124(2) . . ?
C10 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C7 C12 C11 115.9(17) . . ?
C7 C12 H12A 122.0 . . ?
C11 C12 H12A 122.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.100(4) . ?
P1 C1 1.790(13) . ?
P1 Se2 2.253(4) . ?
P1 Se13 2.299(4) . ?
Se2 Se3 2.315(2) . ?
Se3 P11 2.245(4) . ?
P11 C7 1.821(15) . ?
P11 Se11 2.099(4) . ?
P11 Se12 2.283(5) . ?
Se12 Se13 2.322(2) . ?
C1 C6 1.385(17) . ?
C1 C2 1.416(18) . ?
C2 C3 1.389(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.37(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.38(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.35(2) . ?
C7 C8 1.374(19) . ?
C8 C9 1.39(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.38(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.30(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.42(2) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 Se2 Se3 -68.0(5) . . . . ?
Se1 P1 Se2 Se3 169.57(12) . . . . ?
Se13 P1 Se2 Se3 44.10(16) . . . . ?
P1 Se2 Se3 P11 -84.81(15) . . . . ?
Se2 Se3 P11 C7 -74.1(6) . . . . ?
Se2 Se3 P11 Se11 161.98(13) . . . . ?
Se2 Se3 P11 Se12 33.76(17) . . . . ?
C7 P11 Se12 Se13 160.7(5) . . . . ?
Se11 P11 Se12 Se13 -71.74(19) . . . . ?
Se3 P11 Se12 Se13 46.52(17) . . . . ?
C1 P1 Se13 Se12 146.6(4) . . . . ?
Se1 P1 Se13 Se12 -84.82(16) . . . . ?
Se2 P1 Se13 Se12 32.89(16) . . . . ?
P11 Se12 Se13 P1 -84.90(16) . . . . ?
Se1 P1 C1 C6 22.5(12) . . . . ?
Se2 P1 C1 C6 -92.5(11) . . . . ?
Se13 P1 C1 C6 152.0(10) . . . . ?
Se1 P1 C1 C2 -158.2(9) . . . . ?
Se2 P1 C1 C2 86.7(11) . . . . ?
Se13 P1 C1 C2 -28.7(11) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
P1 C1 C2 C3 -179.5(11) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C1 0(3) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
P1 C1 C6 C5 178.7(13) . . . . ?
Se11 P11 C7 C12 178.0(12) . . . . ?
Se3 P11 C7 C12 60.3(15) . . . . ?
Se12 P11 C7 C12 -51.0(14) . . . . ?
Se11 P11 C7 C8 -2.2(15) . . . . ?
Se3 P11 C7 C8 -119.9(12) . . . . ?
Se12 P11 C7 C8 128.8(13) . . . . ?
C12 C7 C8 C9 0(3) . . . . ?
P11 C7 C8 C9 -179.9(16) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
C8 C9 C10 C11 4(4) . . . . ?
C9 C10 C11 C12 0(4) . . . . ?
C8 C7 C12 C11 4(3) . . . . ?
P11 C7 C12 C11 -176.5(13) . . . . ?
C10 C11 C12 C7 -4(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102468147
