data_1100771 _chemical_formula_sum 'C6 H8 Cd N O5 P' _chemical_formula_weight 317.50 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' '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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.344(6) _cell_length_b 5.2745(14) _cell_length_c 16.571(4) _cell_angle_alpha 90.00 _cell_angle_beta 121.576(4) _cell_angle_gamma 90.00 _cell_volume 1738.3(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1042 _cell_measurement_theta_min 2.516 _cell_measurement_theta_max 26.942 _exptl_crystal_description 'column' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.426 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232 _exptl_absorpt_coefficient_mu 2.690 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.6871 _exptl_absorpt_correction_T_max 0.9631 _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 4K _diffrn_standards_decay_% ? _diffrn_reflns_number 4535 _diffrn_reflns_av_R_equivalents 0.0614 _diffrn_reflns_av_sigmaI/netI 0.0886 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 28.04 _reflns_number_total 1963 _reflns_number_gt 1624 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] 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 1963 _refine_ls_number_parameters 133 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0953 _refine_ls_R_factor_gt 0.0715 _refine_ls_wR_factor_ref 0.1192 _refine_ls_wR_factor_gt 0.1120 _refine_ls_goodness_of_fit_ref 1.218 _refine_ls_restrained_S_all 1.218 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 0.08218(3) 0.64814(11) 0.02397(4) 0.01878(19) Uani 1 1 d . . . P1 P 0.44767(10) 0.6142(4) 0.36485(14) 0.0181(5) Uani 1 1 d . . . O1 O 0.4148(3) 0.3601(11) 0.3553(4) 0.0247(13) Uani 1 1 d . . . O1W O 0.0851(3) 0.3550(12) -0.0788(4) 0.0278(14) Uani 1 1 d G . . H1WA H 0.0660 0.4197 -0.1384 0.039 Uiso 1 1 d G . . H1WB H 0.0681 0.2022 -0.0743 0.039 Uiso 1 1 d G . . O2 O 0.5227(3) 0.5936(11) 0.4040(4) 0.0279(15) Uani 1 1 d . . . O3 O 0.4343(4) 0.8041(12) 0.4208(4) 0.047(2) Uani 1 1 d . . . N1 N 0.1951(3) 0.7045(14) 0.0899(5) 0.0247(17) Uani 1 1 d . . . C1 C 0.2319(4) 0.5321(18) 0.0774(6) 0.031(2) Uani 1 1 d . . . H1A H 0.2100 0.4010 0.0344 0.037 Uiso 1 1 calc R . . C2 C 0.3014(4) 0.5421(18) 0.1260(6) 0.026(2) Uani 1 1 d . . . H2A H 0.3254 0.4185 0.1157 0.031 Uiso 1 1 calc R . . C3 C 0.3353(4) 0.7357(16) 0.1898(5) 0.0185(18) Uani 1 1 d . . . C4 C 0.2972(4) 0.9148(17) 0.2002(6) 0.027(2) Uani 1 1 d . . . H4A H 0.3179 1.0515 0.2408 0.033 Uiso 1 1 calc R . . C5 C 0.2278(4) 0.8927(16) 0.1504(6) 0.025(2) Uani 1 1 d . . . H5A H 0.2029 1.0145 0.1597 0.030 Uiso 1 1 calc R . . C6 C 0.4113(4) 0.7425(16) 0.2448(5) 0.0188(18) Uani 1 1 d . . . H6A H 0.4270 0.6392 0.2110 0.023 Uiso 1 1 calc R . . O4 O 0.4353(3) 0.9989(13) 0.2512(5) 0.0383(17) Uani 1 1 d D . . H4 H 0.399(3) 1.069(18) 0.247(7) 0.054 Uiso 1 1 d 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 0.0147(3) 0.0202(3) 0.0203(3) 0.0030(3) 0.0083(2) -0.0002(3) P1 0.0207(11) 0.0131(12) 0.0159(10) -0.0009(8) 0.0065(9) 0.0010(9) O1 0.020(3) 0.028(4) 0.022(3) 0.000(3) 0.009(2) 0.000(3) O1W 0.035(3) 0.025(4) 0.026(3) 0.004(3) 0.018(3) -0.007(3) O2 0.018(3) 0.024(4) 0.027(3) 0.004(3) 0.002(3) -0.002(2) O3 0.089(6) 0.024(4) 0.031(4) 0.006(3) 0.033(4) 0.016(4) N1 0.013(3) 0.031(5) 0.026(4) -0.003(3) 0.007(3) 0.000(3) C1 0.018(5) 0.036(6) 0.026(5) -0.013(4) 0.003(4) -0.013(4) C2 0.016(4) 0.036(5) 0.029(5) -0.008(4) 0.014(4) -0.001(4) C3 0.015(4) 0.026(5) 0.014(4) 0.008(3) 0.007(3) 0.002(3) C4 0.028(5) 0.021(5) 0.030(5) -0.006(4) 0.013(4) -0.003(4) C5 0.025(5) 0.027(5) 0.029(5) -0.005(4) 0.018(4) 0.004(4) C6 0.011(4) 0.028(5) 0.013(4) 0.002(3) 0.002(3) -0.002(3) O4 0.031(4) 0.041(5) 0.046(4) 0.010(4) 0.023(3) 0.000(3)