data_4000138 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_formula_sum 'C10 H14.12 Cd N2 O20.39 Zr' _chemical_formula_weight 692.28 _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P 6?' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z-1/3' '-y, -x, -z-1/3' '-x+y, y, -z+1/3' 'x, x-y, -z' _cell_length_a 9.105(5) _cell_length_b 9.105(5) _cell_length_c 23.656(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 90.000(5) _cell_angle_gamma 120.000(5) _cell_volume 1698.4(14) _cell_formula_units_Z 3 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.031 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1018 _exptl_absorpt_coefficient_mu 1.497 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28013 _diffrn_reflns_av_R_equivalents 0.0499 _diffrn_reflns_av_sigmaI/netI 0.0323 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 34.93 _reflns_number_total 4985 _reflns_number_gt 4589 _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^)+(0.0610P)^2^+1.8087P] 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 SHELXL _refine_ls_extinction_coef 0.0072(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(3) _refine_ls_number_reflns 4985 _refine_ls_number_parameters 180 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0452 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.1204 _refine_ls_wR_factor_gt 0.1180 _refine_ls_goodness_of_fit_ref 1.217 _refine_ls_restrained_S_all 1.217 _refine_ls_shift/su_max 0.001 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd Cd 0.81331(2) 0.18669(2) 0.3333 0.02098(9) Uani 1 2 d S . . Zr Zr 0.29743(5) 0.14872(3) 0.5000 0.01573(10) Uani 1 2 d S . . O1 O 0.5247(4) 0.3363(4) 0.44938(13) 0.0298(6) Uani 1 1 d . . . O2 O 0.7346(5) 0.3669(4) 0.39214(16) 0.0351(7) Uani 1 1 d . . . O5 O 1.0390(4) 0.3193(4) 0.39316(14) 0.0273(6) Uani 1 1 d . . . C1 C 0.6013(5) 0.2827(5) 0.41858(15) 0.0231(7) Uani 1 1 d . . . C2 C 0.5139(5) 0.0891(5) 0.41519(15) 0.0208(6) Uani 1 1 d . . . O4 O 0.3851(4) 0.0108(4) 0.44763(12) 0.0251(5) Uani 1 1 d . . . O3 O 0.5682(4) 0.0212(4) 0.38286(13) 0.0277(6) Uani 1 1 d . . . O8 O 0.0736(4) -0.0205(4) 0.44579(14) 0.0290(6) Uani 1 1 d . . . O7 O 0.8720(4) -0.0294(4) 0.38760(15) 0.0346(7) Uani 1 1 d . . . O6 O 0.2123(4) 0.3045(4) 0.45558(13) 0.0265(6) Uani 1 1 d . . . C3 C 1.0882(5) 0.2382(5) 0.42187(15) 0.0215(6) Uani 1 1 d . . . C4 C -0.0004(5) 0.0453(5) 0.41722(15) 0.0224(6) Uani 1 1 d . . . OW1 O 0.8314(7) -0.3258(6) 0.33642(17) 0.0159(8) Uani 0.50 1 d PD . . OW2 O 0.1873(3) -0.1873(3) 0.3333 0.0460(13) Uani 1.03 2 d SPD . . C C 1.3686(7) -0.4439(7) 0.3045(2) 0.0412(10) Uani 1 1 d . . . H1C H 1.4431 -0.4758 0.2857 0.049 Uiso 1 1 calc R . . H2C H 1.2602 -0.5463 0.3102 0.049 Uiso 1 1 calc R . . N N 0.3301(6) 0.6731(6) 0.06643(19) 0.0407(9) Uani 1 1 d D . . H1 H 0.3284(6) 0.7834(19) 0.0712(2) 0.061 Uiso 1 1 calc RD . . H2 H 0.4423(19) 0.6982(7) 0.0488(3) 0.061 Uiso 1 1 calc RD . . H3 H 0.3168(6) 0.6176(11) 0.1049(6) 0.061 Uiso 1 1 calc RD . . OW3 O 0.2330(5) -0.5341(11) 0.1667 0.0674(18) Uani 1.09 2 d SPD . . OW4 O 0.8809(10) 0.2182(9) 0.1568(2) 0.047(2) Uani 0.637(14) 1 d P . . H1W1 H 0.738(8) -0.318(15) 0.332(6) 0.050 Uiso 0.50 1 d PD . . H2W1 H 0.929(8) -0.224(8) 0.328(6) 0.050 Uiso 0.50 1 d PD . . HW2 H 0.307(2) -0.142(3) 0.331(6) 0.050 Uiso 0.51 1 d PD . . HW3 H 0.2813(19) -0.607(3) 0.169(6) 0.050 Uiso 0.55 1 d PD . . 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 Cd 0.01948(12) 0.01948(12) 0.02147(15) -0.00025(9) -0.00025(9) 0.00786(12) Zr 0.01740(19) 0.01549(14) 0.01492(16) 0.00027(11) 0.000 0.00870(9) O1 0.0418(16) 0.0231(12) 0.0286(13) 0.0001(10) 0.0075(12) 0.0194(12) O2 0.0319(16) 0.0247(14) 0.0375(17) 0.0023(12) 0.0090(13) 0.0058(12) O5 0.0242(12) 0.0230(12) 0.0335(14) 0.0031(10) -0.0076(11) 0.0110(10) C1 0.0273(17) 0.0171(13) 0.0217(15) 0.0020(11) 0.0013(13) 0.0086(13) C2 0.0189(13) 0.0225(14) 0.0214(15) -0.0003(11) 0.0017(11) 0.0107(11) O4 0.0242(12) 0.0202(11) 0.0265(13) -0.0009(9) 0.0055(10) 0.0078(10) O3 0.0276(13) 0.0212(12) 0.0320(14) -0.0026(11) 0.0088(11) 0.0104(11) O8 0.0364(15) 0.0209(12) 0.0302(14) -0.0002(10) -0.0025(12) 0.0147(11) O7 0.0295(15) 0.0308(15) 0.0333(15) -0.0069(12) -0.0082(12) 0.0075(12) O6 0.0268(13) 0.0199(11) 0.0296(13) -0.0001(10) -0.0096(11) 0.0092(10) C3 0.0224(14) 0.0198(13) 0.0207(14) 0.0003(11) 0.0002(12) 0.0093(12) C4 0.0206(15) 0.0222(15) 0.0212(15) -0.0023(12) -0.0007(12) 0.0083(12) OW1 0.025(2) 0.0084(16) 0.0137(16) -0.0006(12) 0.0062(15) 0.0077(14) OW2 0.044(2) 0.044(2) 0.053(3) -0.009(2) -0.009(2) 0.024(2) C 0.031(2) 0.037(2) 0.053(3) -0.002(2) 0.005(2) 0.0143(19) N 0.047(2) 0.043(2) 0.043(2) -0.0048(17) -0.0007(18) 0.0310(19) OW3 0.067(3) 0.089(5) 0.054(4) 0.000 0.016(3) 0.044(3) OW4 0.077(5) 0.055(4) 0.035(3) 0.001(2) 0.000(3) 0.053(4)