#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:13:00 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302295.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_4302295
loop_
_publ_author_name
'Sarkar, Bijay'
'Wen, Sung-Yin'
'Wang, Jyun-Hua'
'Chiou, Ling-Song'
'Liao, Ping-Kuei'
'Santra, Bidyut Kumar'
'Wang, Ju-Chun'
'Liu, C. W.'
_publ_section_title
;
 Conjugate Base of a Secondary Phosphine Selenide [P(Se)(OⁱPr)₂]⁻
 as the Bridging Unit for the Construction of Heterometallic
 Fe(II)--Hg(II)/Cd(II) Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5129
_journal_page_last               5140
_journal_paper_doi               10.1021/ic8024556
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C26 H38 Cl4 Fe2 Hg2 O8 P2 Se2'
_chemical_formula_weight         1353.10
_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                100.46(3)
_cell_angle_beta                 92.42(3)
_cell_angle_gamma                112.928(19)
_cell_formula_units_Z            1
_cell_length_a                   8.486(7)
_cell_length_b                   9.616(8)
_cell_length_c                   14.280(17)
_cell_measurement_reflns_used    4094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.35
_cell_volume                     1047.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7615
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    10.095
_exptl_absorpt_correction_T_max  0.2373
_exptl_absorpt_correction_T_min  0.0811
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.795
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1077P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2799
_reflns_number_total             3358
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4333506
_cod_data_source_file            ic8024556_si_001_4.cif
_cod_data_source_block           5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1047.2(17)
_cod_database_code               4302295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Hg1 Hg 0.38752(5) -0.00259(5) 0.37695(3) 0.0591(2) Uani 1 1 d . . .
Fe1 Fe 0.11443(15) 0.26808(14) 0.31013(8) 0.0387(3) Uani 1 1 d . . .
Se1 Se 0.54717(12) 0.21792(13) 0.30131(7) 0.0563(3) Uani 1 1 d . . .
P1 P 0.3186(3) 0.2342(2) 0.22937(14) 0.0370(5) Uani 1 1 d . . .
Cl3 Cl 0.6043(4) -0.1126(3) 0.43174(16) 0.0607(7) Uani 1 1 d . . .
Cl1 Cl 0.1126(4) -0.2169(4) 0.3425(2) 0.0836(9) Uani 1 1 d . . .
O1 O 0.4085(8) 0.3584(7) 0.1675(4) 0.0467(14) Uani 1 1 d . . .
O2 O 0.2223(7) 0.0841(7) 0.1471(4) 0.0418(13) Uani 1 1 d . . .
O3 O 0.0026(12) 0.3654(11) 0.1495(6) 0.083(3) Uani 1 1 d . . .
O4 O -0.1259(11) -0.0522(9) 0.2406(6) 0.075(2) Uani 1 1 d . . .
C1 C 0.5340(13) 0.5198(11) 0.2061(8) 0.058(3) Uani 1 1 d . . .
H1A H 0.5548 0.5381 0.2761 0.070 Uiso 1 1 calc R . .
C2 C 0.6996(19) 0.5366(18) 0.1643(16) 0.120(6) Uani 1 1 d . . .
H2A H 0.7850 0.6398 0.1880 0.180 Uiso 1 1 calc R . .
H2B H 0.6787 0.5166 0.0956 0.180 Uiso 1 1 calc R . .
H2C H 0.7402 0.4641 0.1828 0.180 Uiso 1 1 calc R . .
C3 C 0.4617(18) 0.6252(15) 0.1796(11) 0.083(4) Uani 1 1 d . . .
H3A H 0.3585 0.6115 0.2090 0.124 Uiso 1 1 calc R . .
H3B H 0.4348 0.6031 0.1111 0.124 Uiso 1 1 calc R . .
H3C H 0.5443 0.7300 0.2013 0.124 Uiso 1 1 calc R . .
C4 C 0.3050(15) 0.0154(14) 0.0730(7) 0.061(3) Uani 1 1 d . . .
H4A H 0.4305 0.0649 0.0898 0.073 Uiso 1 1 calc R . .
C5 C 0.245(3) -0.1461(17) 0.0746(10) 0.103(5) Uani 1 1 d . . .
H5A H 0.2814 -0.1571 0.1363 0.155 Uiso 1 1 calc R . .
H5B H 0.2916 -0.1959 0.0258 0.155 Uiso 1 1 calc R . .
H5C H 0.1212 -0.1931 0.0626 0.155 Uiso 1 1 calc R . .
C6 C 0.2581(18) 0.0485(18) -0.0198(7) 0.079(4) Uani 1 1 d . . .
H6A H 0.3101 0.0067 -0.0695 0.119 Uiso 1 1 calc R . .
H6B H 0.2990 0.1583 -0.0139 0.119 Uiso 1 1 calc R . .
H6C H 0.1350 0.0019 -0.0357 0.119 Uiso 1 1 calc R . .
C7 C 0.0482(14) 0.3270(12) 0.2115(7) 0.053(2) Uani 1 1 d . . .
C8 C -0.0301(13) 0.0705(12) 0.2668(7) 0.051(2) Uani 1 1 d . . .
C11 C 0.2271(18) 0.4806(13) 0.4080(7) 0.078(4) Uani 1 1 d . . .
H11A H 0.3057 0.5790 0.3946 0.093 Uiso 1 1 calc R . .
C12 C 0.0471(15) 0.4265(14) 0.4035(7) 0.061(3) Uani 1 1 d . . .
H12A H -0.0225 0.4798 0.3844 0.073 Uiso 1 1 calc R . .
C13 C -0.0179(15) 0.2818(14) 0.4303(7) 0.059(3) Uani 1 1 d . . .
H13A H -0.1388 0.2184 0.4346 0.070 Uiso 1 1 calc R . .
C14 C 0.1238(16) 0.2494(14) 0.4527(6) 0.062(3) Uani 1 1 d . . .
H14A H 0.1182 0.1571 0.4750 0.074 Uiso 1 1 calc R . .
C15 C 0.2746(15) 0.3685(15) 0.4405(7) 0.067(3) Uani 1 1 d . . .
H15A H 0.3921 0.3757 0.4534 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Hg Hg -2.3894 9.2266 '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
Cl1 Hg1 Se1 135.86(9) . . ?
Cl1 Hg1 Cl3 105.47(13) . . ?
Se1 Hg1 Cl3 108.15(9) . . ?
Cl1 Hg1 Cl3 101.73(11) . 2_656 ?
Se1 Hg1 Cl3 108.22(9) . 2_656 ?
Cl3 Hg1 Cl3 86.16(9) . 2_656 ?
C7 Fe1 C8 93.1(5) . . ?
C7 Fe1 C14 153.7(5) . . ?
C8 Fe1 C14 93.9(5) . . ?
C7 Fe1 C15 138.4(5) . . ?
C8 Fe1 C15 128.1(5) . . ?
C14 Fe1 C15 39.0(5) . . ?
C7 Fe1 C11 100.0(5) . . ?
C8 Fe1 C11 156.6(4) . . ?
C14 Fe1 C11 66.1(5) . . ?
C15 Fe1 C11 40.0(5) . . ?
C7 Fe1 C13 115.7(5) . . ?
C8 Fe1 C13 90.6(4) . . ?
C14 Fe1 C13 38.9(4) . . ?
C15 Fe1 C13 65.9(4) . . ?
C11 Fe1 C13 66.3(5) . . ?
C7 Fe1 C12 89.7(4) . . ?
C8 Fe1 C12 122.6(5) . . ?
C14 Fe1 C12 65.2(5) . . ?
C15 Fe1 C12 65.7(5) . . ?
C11 Fe1 C12 39.1(5) . . ?
C13 Fe1 C12 39.3(4) . . ?
C7 Fe1 P1 88.2(3) . . ?
C8 Fe1 P1 91.7(3) . . ?
C14 Fe1 P1 116.9(3) . . ?
C15 Fe1 P1 94.3(3) . . ?
C11 Fe1 P1 107.9(4) . . ?
C13 Fe1 P1 155.8(3) . . ?
C12 Fe1 P1 145.7(3) . . ?
P1 Se1 Hg1 97.55(8) . . ?
O2 P1 O1 100.7(3) . . ?
O2 P1 Fe1 105.8(2) . . ?
O1 P1 Fe1 116.0(3) . . ?
O2 P1 Se1 109.1(3) . . ?
O1 P1 Se1 101.1(3) . . ?
Fe1 P1 Se1 122.11(12) . . ?
Hg1 Cl3 Hg1 93.84(9) . 2_656 ?
C1 O1 P1 125.7(6) . . ?
C4 O2 P1 126.0(6) . . ?
C3 C1 O1 108.7(9) . . ?
C3 C1 C2 112.9(10) . . ?
O1 C1 C2 106.8(10) . . ?
C5 C4 O2 106.7(10) . . ?
C5 C4 C6 114.8(11) . . ?
O2 C4 C6 106.9(8) . . ?
O3 C7 Fe1 178.3(10) . . ?
O4 C8 Fe1 177.4(10) . . ?
C12 C11 C15 106.8(10) . . ?
C12 C11 Fe1 71.0(6) . . ?
C15 C11 Fe1 69.8(6) . . ?
C11 C12 C13 109.0(10) . . ?
C11 C12 Fe1 69.9(6) . . ?
C13 C12 Fe1 70.3(6) . . ?
C14 C13 C12 106.8(10) . . ?
C14 C13 Fe1 69.6(6) . . ?
C12 C13 Fe1 70.5(6) . . ?
C15 C14 C13 109.9(11) . . ?
C15 C14 Fe1 70.9(6) . . ?
C13 C14 Fe1 71.5(6) . . ?
C14 C15 C11 107.5(11) . . ?
C14 C15 Fe1 70.1(6) . . ?
C11 C15 Fe1 70.1(6) . . ?
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
Hg1 Cl1 2.392(4) . ?
Hg1 Se1 2.4931(19) . ?
Hg1 Cl3 2.610(3) . ?
Hg1 Cl3 2.742(4) 2_656 ?
Fe1 C7 1.758(11) . ?
Fe1 C8 1.786(10) . ?
Fe1 C14 2.077(10) . ?
Fe1 C15 2.087(10) . ?
Fe1 C11 2.091(10) . ?
Fe1 C13 2.102(10) . ?
Fe1 C12 2.105(10) . ?
Fe1 P1 2.216(3) . ?
Se1 P1 2.229(3) . ?
P1 O2 1.587(6) . ?
P1 O1 1.587(6) . ?
Cl3 Hg1 2.742(4) 2_656 ?
O1 C1 1.483(11) . ?
O2 C4 1.489(11) . ?
O3 C7 1.127(12) . ?
O4 C8 1.122(12) . ?
C1 C3 1.467(16) . ?
C1 C2 1.512(18) . ?
C4 C5 1.439(19) . ?
C4 C6 1.490(15) . ?
C11 C12 1.403(18) . ?
C11 C15 1.430(19) . ?
C12 C13 1.414(16) . ?
C13 C14 1.393(16) . ?
C14 C15 1.389(17) . ?
