#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006451.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_7006451
loop_
_publ_author_name
'Liu, C. W.'
'Lobana, Tarlok S.'
'Santra, Bidyut K.'
'Hung, Chiu-Mine'
'Liu, Hong-Yuan'
'Liaw, Ben-Jie'
'Wang, Ju-Chun'
_publ_section_title
;
 Coordination chemistry of Group 12 metals with phosphorodiselenoates:
 syntheses, structures and VT 31P NMR study of monomer-dimer exchange
 equilibrium.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              560
_journal_page_last               570
_journal_paper_doi               10.1039/b510728h
_journal_year                    2006
_chemical_formula_sum            'C8 H20 Cd O4 P2 Se4'
_chemical_formula_weight         670.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   20.798(3)
_cell_length_b                   20.798(3)
_cell_length_c                   4.4144(14)
_cell_measurement_reflns_used    733
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.77
_cell_volume                     1909.5(7)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1739
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    8.940
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0509
_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)+(0.0651P)²+8.9684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                600
_reflns_number_total             812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510728h.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        1909.4(7)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7006451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Cd1 Cd 0.5000 0.2500 0.8750 0.0496(5) Uani 1 4 d S . .
Se1 Se 0.60429(4) 0.29372(5) 1.1661(3) 0.0604(4) Uani 1 1 d . . .
P1 P 0.5523(2) 0.3776(2) 1.3734(11) 0.0474(12) Uani 0.50 1 d P . .
O1 O 0.6020(5) 0.4069(5) 1.609(3) 0.052(3) Uani 0.50 1 d P . .
O2 O 0.5365(5) 0.4333(6) 1.143(3) 0.056(3) Uani 0.50 1 d P . .
C1 C 0.5813(7) 0.4602(7) 1.805(5) 0.128(6) Uani 1 1 d . . .
C2 C 0.6283(13) 0.4876(10) 1.963(6) 0.200(12) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0420(5) 0.0420(5) 0.0646(10) 0.000 0.000 0.000
Se1 0.0448(6) 0.0602(6) 0.0763(8) -0.0019(5) -0.0053(5) -0.0078(4)
P1 0.040(2) 0.034(2) 0.068(4) -0.004(2) 0.003(2) -0.0017(17)
O1 0.048(6) 0.044(6) 0.064(9) -0.009(6) -0.007(6) -0.003(5)
O2 0.046(6) 0.052(7) 0.069(9) 0.032(6) 0.013(6) 0.009(5)
C1 0.082(9) 0.088(9) 0.213(18) -0.075(11) -0.022(11) 0.017(7)
C2 0.26(3) 0.123(14) 0.22(2) -0.086(16) -0.11(2) 0.042(18)
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
Se1 Cd1 Se1 103.29(2) . 11_667 ?
Se1 Cd1 Se1 122.69(5) . 6_554 ?
Se1 Cd1 Se1 103.29(2) 11_667 6_554 ?
Se1 Cd1 Se1 103.29(2) . 16_657 ?
Se1 Cd1 Se1 122.69(5) 11_667 16_657 ?
Se1 Cd1 Se1 103.29(2) 6_554 16_657 ?
P1 Se1 P1 128.57(12) . 11_668 ?
P1 Se1 Cd1 93.99(12) . . ?
P1 Se1 Cd1 94.09(12) 11_668 . ?
O2 P1 O1 106.1(7) . . ?
O2 P1 Se1 114.1(5) . . ?
O1 P1 Se1 104.5(5) . . ?
O2 P1 Se1 103.9(5) . 16_658 ?
O1 P1 Se1 113.0(5) . 16_658 ?
Se1 P1 Se1 115.23(18) . 16_658 ?
C1 O1 P1 118.9(9) . . ?
P1 O2 C1 129.7(8) . 1_554 ?
C2 C1 O1 114.6(14) . . ?
C2 C1 O2 94.5(19) . 1_556 ?
O1 C1 O2 113.3(12) . 1_556 ?
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
Cd1 Se1 2.6800(10) . ?
Cd1 Se1 2.6800(10) 11_667 ?
Cd1 Se1 2.6800(10) 6_554 ?
Cd1 Se1 2.6800(10) 16_657 ?
Se1 P1 2.248(4) . ?
Se1 P1 2.256(4) 11_668 ?
P1 O2 1.577(12) . ?
P1 O1 1.587(12) . ?
P1 Se1 2.256(4) 16_658 ?
O1 C1 1.474(18) . ?
O2 C1 1.84(2) 1_554 ?
C1 C2 1.33(2) . ?
C1 O2 1.84(2) 1_556 ?
