data_4000327 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_name_common Cd C4 H8 O8 _chemical_formula_sum 'Cd C4 H8 O8' _chemical_formula_weight 296.52 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.9080(10) _cell_length_b 7.9460(10) _cell_length_c 16.3900(10) _cell_angle_alpha 90.00 _cell_angle_beta 100.210(10) _cell_angle_gamma 90.00 _cell_volume 885.42(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 27 _cell_measurement_theta_min 9.934 _cell_measurement_theta_max 30.793 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.744 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 448 _exptl_absorpt_coefficient_mu 2.422 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type P4 _diffrn_measurement_method scintillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1961 _diffrn_reflns_av_R_equivalents 0.0308 _diffrn_reflns_av_sigmaI/netI 0.0353 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1562 _reflns_number_gt 1270 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0808P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1562 _refine_ls_number_parameters 150 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0382 _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_ref 0.0765 _refine_ls_wR_factor_gt 0.0702 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.003 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.18943(4) 0.00426(3) 0.869010(14) 0.02847(14) Uani 1 d . . . O1 O 0.3341(4) 0.2740(3) 0.86927(16) 0.0439(7) Uani 1 d . . . O2 O 0.3385(4) 0.1668(3) 0.99258(15) 0.0386(6) Uani 1 d . . . O3 O 0.1515(4) -0.1758(3) 0.97203(16) 0.0377(6) Uani 1 d . . . O4 O 0.0170(5) -0.2963(4) 0.85557(17) 0.0522(8) Uani 1 d . . . C1 C 0.3752(5) 0.2823(4) 0.9466(2) 0.0289(8) Uani 1 d . . . C2 C 0.4654(5) 0.4357(5) 0.9837(2) 0.0299(8) Uani 1 d . . . C3 C 0.0168(5) -0.4410(5) 0.9797(2) 0.0311(8) Uani 1 d . . . C4 C 0.0638(5) -0.2960(4) 0.9318(2) 0.0325(8) Uani 1 d . . . O1W O 0.0893(5) 0.0220(4) 0.72971(18) 0.0428(7) Uani 1 d . . . O2W O 0.4616(4) -0.1481(3) 0.84927(17) 0.0372(6) Uani 1 d . . . O3W O -0.1112(5) 0.1226(4) 0.86863(19) 0.0419(7) Uani 1 d . . . O4W O -0.1525(5) -0.5787(4) 0.77839(19) 0.0439(7) Uani 1 d . . . H1WA H 0.088(7) 0.102(6) 0.707(3) 0.053(13) Uiso 1 d . . . H1WB H 0.117(11) -0.064(10) 0.683(5) 0.14(3) Uiso 1 d . . . H2WA H 0.546(7) -0.146(6) 0.902(3) 0.071(15) Uiso 1 d . . . H2WB H 0.519(8) -0.100(7) 0.812(3) 0.079(16) Uiso 1 d . . . H3WA H -0.120(7) 0.134(6) 0.915(3) 0.073(16) Uiso 1 d . . . H3WB H -0.124(6) 0.196(5) 0.847(3) 0.043(13) Uiso 1 d . . . H4WA H -0.088(10) -0.481(6) 0.807(4) 0.09(2) Uiso 1 d . . . H4WB H -0.257(8) -0.564(7) 0.762(3) 0.069(16) Uiso 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 0.0295(2) 0.0279(2) 0.0279(2) -0.00036(10) 0.00458(13) -0.00627(10) O1 0.059(2) 0.0394(15) 0.0328(13) -0.0040(12) 0.0074(13) -0.0190(14) O2 0.0407(17) 0.0355(14) 0.0374(13) 0.0039(11) 0.0013(12) -0.0105(12) O3 0.0412(17) 0.0315(13) 0.0431(14) 0.0013(12) 0.0152(12) -0.0096(12) O4 0.069(2) 0.0470(16) 0.0411(16) 0.0039(13) 0.0101(14) -0.0155(15) C1 0.0192(19) 0.0266(17) 0.0404(19) -0.0049(16) 0.0041(15) -0.0027(15) C2 0.025(2) 0.0307(18) 0.0330(19) 0.0012(14) 0.0019(16) -0.0031(15) C3 0.027(2) 0.0296(17) 0.039(2) -0.0001(15) 0.0122(16) -0.0027(15) C4 0.026(2) 0.0319(18) 0.042(2) 0.0032(16) 0.0132(16) -0.0009(16) O1W 0.061(2) 0.0386(15) 0.0288(14) 0.0029(12) 0.0075(14) 0.0046(13) O2W 0.0348(16) 0.0427(15) 0.0341(13) 0.0016(12) 0.0057(12) -0.0010(12) O3W 0.0405(18) 0.0457(17) 0.0404(15) -0.0010(13) 0.0093(12) 0.0070(13) O4W 0.0308(18) 0.0529(18) 0.0456(16) -0.0016(14) 0.0001(13) 0.0075(14)