#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000209.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_4000209
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021183m
_journal_year                    2002
_chemical_formula_moiety         '(C5 H1 O2 F6 -1)2, (Cd +2), (C8 H18 O4)'
_chemical_formula_sum            'C18 H20 Cd F12 O8'
_chemical_formula_weight         704.74
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.694(4)
_cell_length_b                   14.972(6)
_cell_length_c                   15.561(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2724.5(17)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2614
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   'REFDELF (WALKER and STUART, 1983)'
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          1.273
_refine_ls_shift/su_mean         0.230
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                1833
_reflns_number_total             2487
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Pc21n
_cod_database_code               4000209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x+1/2, y, z+1/2'
'x+1/2, 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
Cd1 Cd 0.80113(4) 0.26452(6) 0.46008(3) 0.0700(3) Uani 1 1 d . . .
F1 F 1.1143(11) 0.3138(11) 0.6596(7) 0.190(7) Uani 1 1 d . . .
F2 F 1.2303(10) 0.3135(11) 0.5840(9) 0.184(7) Uani 1 1 d . . .
F3 F 1.172(3) 0.1956(8) 0.6222(16) 0.39(2) Uani 1 1 d . . .
F4 F 1.066(2) 0.207(2) 0.2297(10) 0.229(10) Uani 1 1 d . . .
F5 F 1.2100(8) 0.291(3) 0.2893(7) 0.35(2) Uani 1 1 d . . .
F6 F 1.094(2) 0.333(2) 0.2402(16) 0.291(16) Uani 1 1 d . . .
F7 F 0.402(2) 0.1163(17) 0.334(2) 0.37(2) Uani 1 1 d . . .
F8 F 0.505(2) 0.057(2) 0.4229(17) 0.290(15) Uani 1 1 d . . .
F9 F 0.579(2) 0.0418(12) 0.2946(15) 0.238(9) Uani 1 1 d . . .
F10 F 0.405(3) 0.423(4) 0.382(3) 0.50(4) Uani 1 1 d . . .
F11 F 0.477(3) 0.4456(15) 0.2869(15) 0.311(17) Uani 1 1 d . . .
F12 F 0.534(2) 0.4963(11) 0.3961(17) 0.242(11) Uani 1 1 d . . .
O1 O 0.9597(4) 0.2687(14) 0.5456(3) 0.0764(15) Uani 1 1 d . . .
O2 O 0.9359(4) 0.2691(11) 0.3569(3) 0.0824(18) Uani 1 1 d . . .
O3 O 0.6678(16) 0.1745(11) 0.3982(14) 0.126(6) Uani 1 1 d . . .
O4 O 0.6824(12) 0.3579(8) 0.3819(11) 0.093(4) Uani 1 1 d . . .
O5 O 0.8774(16) 0.0981(12) 0.4627(9) 0.111(6) Uani 1 1 d . . .
O6 O 0.7355(18) 0.1804(14) 0.5826(11) 0.146(7) Uani 1 1 d . . .
O7 O 0.7215(14) 0.3604(12) 0.5741(14) 0.130(6) Uani 1 1 d . . .
O8 O 0.8768(15) 0.4352(12) 0.4628(10) 0.110(6) Uani 1 1 d . . .
C1 C 1.0580(7) 0.2612(14) 0.5223(5) 0.071(2) Uani 1 1 d . . .
C2 C 1.1060(7) 0.270(2) 0.4414(6) 0.093(4) Uani 1 1 d . . .
H2 H 1.1826 0.2861 0.4363 0.173(14) Uiso 1 1 calc R . .
C3 C 1.0396(6) 0.2551(18) 0.3658(6) 0.084(4) Uani 1 1 d . . .
C4 C 1.1475(10) 0.2704(18) 0.5983(7) 0.093(3) Uani 1 1 d . . .
C5 C 1.1146(15) 0.254(3) 0.2837(7) 0.179(12) Uani 1 1 d . . .
C6 C 0.5753(16) 0.1915(13) 0.3744(13) 0.109(8) Uani 1 1 d . . .
C7 C 0.5192(10) 0.274(2) 0.3643(8) 0.122(7) Uani 1 1 d . . .
H7 H 0.4409 0.2737 0.3538 0.173(14) Uiso 1 1 calc R . .
C8 C 0.572(2) 0.3557(15) 0.3689(12) 0.108(6) Uani 1 1 d . . .
C9 C 0.518(3) 0.084(2) 0.3484(17) 0.148(12) Uani 1 1 d . . .
C10 C 0.5047(18) 0.427(2) 0.3584(18) 0.176(14) Uani 1 1 d . . .
C11 C 0.893(3) 0.0549(15) 0.378(2) 0.144(10) Uani 1 1 d . . .
H11A H 0.8930 -0.0088 0.3850 0.173(14) Uiso 1 1 calc R . .
H11B H 0.9646 0.0735 0.3536 0.173(14) Uiso 1 1 calc R . .
H11C H 0.8317 0.0720 0.3405 0.173(14) Uiso 1 1 calc R . .
C12 C 0.815(3) 0.0430(18) 0.5245(18) 0.123(10) Uani 1 1 d . . .
H12A H 0.7414 0.0245 0.5011 0.173(14) Uiso 1 1 calc R . .
H12B H 0.8581 -0.0097 0.5400 0.173(14) Uiso 1 1 calc R . .
C13 C 0.8000(17) 0.097(2) 0.5931(19) 0.124(9) Uani 1 1 d . . .
H13A H 0.8753 0.1126 0.6146 0.173(14) Uiso 1 1 calc R . .
H13B H 0.7624 0.0625 0.6377 0.173(14) Uiso 1 1 calc R . .
C14 C 0.677(3) 0.218(3) 0.637(2) 0.28(2) Uani 1 1 d . . .
H14A H 0.6751 0.1804 0.6879 0.173(14) Uiso 1 1 calc R . .
H14B H 0.5996 0.2225 0.6154 0.173(14) Uiso 1 1 calc R . .
C15 C 0.711(4) 0.295(3) 0.658(2) 0.30(3) Uani 1 1 d . . .
H15A H 0.7856 0.2899 0.6857 0.173(14) Uiso 1 1 calc R . .
H15B H 0.6585 0.3203 0.6992 0.173(14) Uiso 1 1 calc R . .
C16 C 0.796(2) 0.429(2) 0.605(2) 0.172(16) Uani 1 1 d . . .
H16A H 0.8662 0.4052 0.6284 0.173(14) Uiso 1 1 calc R . .
H16B H 0.7587 0.4666 0.6476 0.173(14) Uiso 1 1 calc R . .
C17 C 0.817(2) 0.482(2) 0.517(3) 0.158(14) Uani 1 1 d . . .
H17A H 0.7438 0.4963 0.4911 0.173(14) Uiso 1 1 calc R . .
H17B H 0.8566 0.5372 0.5289 0.173(14) Uiso 1 1 calc R . .
C18 C 0.895(3) 0.4850(17) 0.3889(19) 0.160(12) Uani 1 1 d . . .
H18A H 0.8237 0.5109 0.3705 0.173(14) Uiso 1 1 calc R . .
H18B H 0.9241 0.4470 0.3444 0.173(14) Uiso 1 1 calc R . .
H18C H 0.9489 0.5317 0.4006 0.173(14) Uiso 1 1 calc R . .
