#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008159.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_7008159
loop_
_publ_author_name
'Cea-Olivares, Raymundo'
'Moya-Cabrera, Mónica'
'García-Montalvo, Verónica'
'Castro-Blanco, Rafael'
'Toscano, Rubén A'
'Hernández-Ortega, Simón'
_publ_section_title
;
 True square planar [M{N(SePiPr2)2-Se,Se'}2][M = Sn, Se] complexes. An
 extraordinary geometrical arrangement for well known centers [Sn(II),
 Se(II)].
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1017
_journal_page_last               1018
_journal_paper_doi               10.1039/b418198k
_journal_year                    2005
_chemical_formula_sum            'C24 H56 N2 P4 Se5'
_chemical_formula_weight         891.39
_chemical_name_common
;
bis(N-(Diisopropylphosphanylselenoyl)-P,P-diisophenylphosphanyl
selenoic amidato-Se,Se')selenium(ii)
;
_chemical_name_systematic
;
2,2,4,4,8,8,10,10-Octaisopropyl-3,9-diaza-2,4,8,10-tetraphospha-
1,5,6,7,11-pentaselenaspiro(5.5)undeca-2,8-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.57(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.375(1)
_cell_length_b                   14.725(1)
_cell_length_c                   11.997(1)
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      2.21
_cell_volume                     1801.7(3)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       ω-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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24659
_diffrn_reflns_theta_full        32.52
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.277
_exptl_absorpt_correction_T_max  0.5038
_exptl_absorpt_correction_T_min  0.3979
_exptl_absorpt_correction_type   'analytical: face-indexed'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0017P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                3233
_reflns_number_total             6513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418198k.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1802(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.5000 0.0000 0.5000 0.03983(10) Uani 1 2 d S . .
Se2 Se 0.49715(3) 0.155012(18) 0.61319(2) 0.04488(8) Uani 1 1 d . . .
Se3 Se 0.75095(3) 0.02732(2) 0.49757(2) 0.04562(8) Uani 1 1 d . . .
P1 P 0.62590(7) 0.11464(5) 0.77083(5) 0.03451(17) Uani 1 1 d . . .
P2 P 0.81018(6) -0.00738(4) 0.67636(5) 0.03423(17) Uani 1 1 d . . .
N1 N 0.74522(19) 0.04926(13) 0.76374(16) 0.0378(5) Uani 1 1 d . . .
C1 C 0.5250(2) 0.06097(17) 0.8624(2) 0.0399(7) Uani 1 1 d . . .
H1 H 0.5840 0.0429 0.9323 0.048 Uiso 1 1 calc R . .
C2 C 0.4245(3) 0.12574(19) 0.8958(2) 0.0611(9) Uani 1 1 d . . .
H2A H 0.3724 0.1513 0.8288 0.073 Uiso 1 1 calc R . .
H2B H 0.4689 0.1735 0.9421 0.073 Uiso 1 1 calc R . .
H2C H 0.3689 0.0933 0.9377 0.073 Uiso 1 1 calc R . .
C3 C 0.4600(3) -0.02465(17) 0.8093(2) 0.0559(8) Uani 1 1 d . . .
H3A H 0.4139 -0.0538 0.8619 0.067 Uiso 1 1 calc R . .
H3B H 0.5255 -0.0651 0.7909 0.067 Uiso 1 1 calc R . .
H3C H 0.3992 -0.0093 0.7415 0.067 Uiso 1 1 calc R . .
C4 C 0.6891(3) 0.21893(16) 0.8432(2) 0.0425(7) Uani 1 1 d . . .
H4 H 0.6143 0.2541 0.8590 0.051 Uiso 1 1 calc R . .
C5 C 0.7773(3) 0.19713(19) 0.9558(2) 0.0695(10) Uani 1 1 d . . .
H5A H 0.8506 0.1617 0.9425 0.083 Uiso 1 1 calc R . .
H5B H 0.7286 0.1633 1.0025 0.083 Uiso 1 1 calc R . .
H5C H 0.8082 0.2526 0.9934 0.083 Uiso 1 1 calc R . .
C6 C 0.7608(3) 0.27649(17) 0.7698(2) 0.0568(8) Uani 1 1 d . . .
H6A H 0.7948 0.3299 0.8109 0.068 Uiso 1 1 calc R . .
H6B H 0.7013 0.2940 0.7022 0.068 Uiso 1 1 calc R . .
H6C H 0.8319 0.2422 0.7497 0.068 Uiso 1 1 calc R . .
C7 C 0.7724(2) -0.12787(16) 0.6906(2) 0.0433(7) Uani 1 1 d . . .
H7 H 0.6786 -0.1342 0.6600 0.052 Uiso 1 1 calc R . .
C8 C 0.7909(3) -0.16090(18) 0.8132(2) 0.0694(10) Uani 1 1 d . . .
H8A H 0.7388 -0.2144 0.8169 0.083 Uiso 1 1 calc R . .
H8B H 0.7637 -0.1142 0.8597 0.083 Uiso 1 1 calc R . .
H8C H 0.8816 -0.1749 0.8401 0.083 Uiso 1 1 calc R . .
C9 C 0.8422(3) -0.18872(17) 0.6170(2) 0.0624(9) Uani 1 1 d . . .
H9A H 0.9351 -0.1863 0.6443 0.075 Uiso 1 1 calc R . .
H9B H 0.8231 -0.1679 0.5399 0.075 Uiso 1 1 calc R . .
H9C H 0.8123 -0.2501 0.6207 0.075 Uiso 1 1 calc R . .
C10 C 0.9874(2) 0.00822(18) 0.7087(2) 0.0460(7) Uani 1 1 d . . .
H10 H 1.0259 -0.0349 0.6619 0.055 Uiso 1 1 calc R . .
C11 C 1.0464(3) -0.0115(2) 0.8312(3) 0.0944(12) Uani 1 1 d . . .
H11A H 1.1388 0.0006 0.8439 0.113 Uiso 1 1 calc R . .
H11B H 1.0320 -0.0741 0.8476 0.113 Uiso 1 1 calc R . .
H11C H 1.0056 0.0265 0.8797 0.113 Uiso 1 1 calc R . .
C12 C 1.0264(3) 0.10244(19) 0.6775(2) 0.0669(9) Uani 1 1 d . . .
H12A H 0.9935 0.1464 0.7244 0.080 Uiso 1 1 calc R . .
H12B H 0.9902 0.1142 0.5993 0.080 Uiso 1 1 calc R . .
H12C H 1.1202 0.1066 0.6890 0.080 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'
N N 0.0061 0.0033 '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
Se3 Se1 Se3 180.0 3_656 . ?
Se3 Se1 Se2 88.751(9) 3_656 3_656 ?
Se3 Se1 Se2 91.249(9) . 3_656 ?
Se3 Se1 Se2 91.249(9) 3_656 . ?
Se3 Se1 Se2 88.751(9) . . ?
Se2 Se1 Se2 180.0 3_656 . ?
P1 Se2 Se1 98.39(2) . . ?
P2 Se3 Se1 93.090(19) . . ?
N1 P1 C1 107.98(11) . . ?
N1 P1 C4 108.73(12) . . ?
C1 P1 C4 105.84(11) . . ?
N1 P1 Se2 118.57(7) . . ?
C1 P1 Se2 108.08(9) . . ?
C4 P1 Se2 106.95(9) . . ?
N1 P2 C10 109.14(12) . . ?
N1 P2 C7 108.91(11) . . ?
C10 P2 C7 109.07(12) . . ?
N1 P2 Se3 116.76(8) . . ?
C10 P2 Se3 105.74(9) . . ?
C7 P2 Se3 107.00(9) . . ?
P1 N1 P2 142.00(13) . . ?
C2 C1 C3 111.0(2) . . ?
C2 C1 P1 112.51(18) . . ?
C3 C1 P1 111.54(17) . . ?
C6 C4 C5 110.8(2) . . ?
C6 C4 P1 111.49(17) . . ?
C5 C4 P1 110.49(18) . . ?
C8 C7 C9 112.3(2) . . ?
C8 C7 P2 114.03(18) . . ?
C9 C7 P2 112.43(18) . . ?
C12 C10 C11 109.8(2) . . ?
C12 C10 P2 111.61(18) . . ?
C11 C10 P2 113.28(19) . . ?
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 Se3 2.6399(4) 3_656 ?
Se1 Se3 2.6399(4) . ?
Se1 Se2 2.6589(3) 3_656 ?
Se1 Se2 2.6589(3) . ?
Se2 P1 2.1881(7) . ?
Se3 P2 2.1809(7) . ?
P1 N1 1.5827(19) . ?
P1 C1 1.830(2) . ?
P1 C4 1.826(2) . ?
P2 N1 1.5836(19) . ?
P2 C10 1.823(2) . ?
P2 C7 1.832(2) . ?
C1 C2 1.520(3) . ?
C1 C3 1.514(3) . ?
C4 C6 1.513(3) . ?
C4 C5 1.520(3) . ?
C7 C8 1.528(3) . ?
C7 C9 1.530(3) . ?
C10 C12 1.511(3) . ?
C10 C11 1.512(3) . ?
