data_4000059 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _publ_section_title ; Hydrothermal Synthesis and Characterization of Two New Zinc Phosphates Assembled ; loop_ _publ_author_name 'YU, Jihong' 'WANG, Yu' 'SHI, Zhan' 'XU, Ruren' _chemical_formula_sum 'C6 H28 Cl Co N6 O26 P6 Zn8' _chemical_formula_weight 1403.50 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P-31c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 8.8775(7) _cell_length_b 8.8775(7) _cell_length_c 23.775(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1622.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_colour yellow _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.100 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.872 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 6.788 _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_reflns_number 6159 _diffrn_reflns_av_R_equivalents 0.1194 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 23.34 _reflns_number_total 793 _reflns_number_gt 751 _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^)+(0.0549P)^2^+5.4813P] 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 0.0023(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 793 _refine_ls_number_parameters 84 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0410 _refine_ls_wR_factor_ref 0.1089 _refine_ls_wR_factor_gt 0.1078 _refine_ls_goodness_of_fit_ref 1.162 _refine_ls_restrained_S_all 1.162 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.03998(8) 0.33327(7) 0.54408(3) 0.0168(4) Uani 1 1 d . . . Zn2 Zn 0.6667 0.3333 0.64938(5) 0.0181(4) Uani 1 3 d S . . Co1 Co 0.0000 0.0000 0.2500 0.0156(5) Uani 1 6 d S . . Cl1 Cl 0.6667 0.3333 0.7500 0.0332(10) Uani 1 6 d S . . P1 P 0.35439(17) 0.31908(18) 0.58275(7) 0.0152(4) Uani 1 1 d . . . O1 O 0.0505(5) 0.5436(5) 0.56563(18) 0.0277(10) Uani 1 1 d . . . O2 O 0.1450(5) 0.3493(5) 0.46814(15) 0.0187(9) Uani 1 1 d . . . O3 O 0.1677(5) 0.2709(5) 0.59661(15) 0.0202(9) Uani 1 1 d . . . O4 O 0.4312(5) 0.2736(5) 0.63314(16) 0.0234(9) Uani 1 1 d . . . O1W O 0.3333 -0.3333 0.6531(11) 0.235(14) Uani 1 3 d S . . N1 N -0.1778(6) 0.0091(6) 0.2961(2) 0.0239(11) Uani 1 1 d . . . H1 H -0.2628 -0.0996 0.3043 0.080 Uiso 1 1 calc . . . H2 H -0.1304 0.0646 0.3287 0.080 Uiso 1 1 calc . . . C1 C -0.2516(8) 0.1025(9) 0.2650(3) 0.0306(15) Uani 1 1 d . . . H3 H -0.3062 0.1452 0.2908 0.080 Uiso 1 1 calc . . . H4 H -0.3381 0.0253 0.2381 0.080 Uiso 1 1 calc . . . 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 Zn1 0.0187(5) 0.0203(5) 0.0124(5) -0.0011(2) -0.0006(2) 0.0106(3) Zn2 0.0194(5) 0.0194(5) 0.0155(7) 0.000 0.000 0.0097(2) Co1 0.0194(6) 0.0194(6) 0.0082(10) 0.000 0.000 0.0097(3) Cl1 0.0435(15) 0.0435(15) 0.013(2) 0.000 0.000 0.0218(7) P1 0.0166(8) 0.0173(8) 0.0115(9) 0.0000(6) -0.0007(5) 0.0084(6) O1 0.030(2) 0.027(2) 0.032(3) -0.0061(18) -0.0019(17) 0.0177(18) O2 0.0220(19) 0.032(2) 0.006(2) -0.0015(15) 0.0007(16) 0.0157(17) O3 0.021(2) 0.030(2) 0.011(2) 0.0040(16) 0.0015(15) 0.0133(17) O4 0.0198(19) 0.033(2) 0.019(2) 0.0030(17) -0.0013(16) 0.0137(17) O1W 0.26(2) 0.26(2) 0.18(3) 0.000 0.000 0.132(12) N1 0.029(3) 0.024(3) 0.017(3) -0.0024(19) 0.003(2) 0.012(2) C1 0.030(3) 0.035(3) 0.034(4) -0.004(3) -0.002(3) 0.021(3)