data_2203275 loop_ _publ_author_name 'Xin-Hua Li' 'Feng-Yi Xia' 'Hong-Ping Xiao' 'Mao-Lin Hu' _publ_section_title ; Hexaaquacopper(II) diperchlorate dihydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i31 _journal_page_last i32 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Cu (H2 O)6] (Cl O4)2, 2H2 O' _chemical_formula_moiety 'H12 Cu O6 2+, 2Cl O4 1-, 2H2 O' _chemical_formula_sum 'Cl2 Cu H16 O16' _chemical_formula_weight 406.57 _chemical_melting_point ? _chemical_name_common ? _chemical_name_systematic ; Hexaaquacopper(II) diperchlorate dihydrate ; _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 106.146(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.2908(3) _cell_length_b 12.4043(6) _cell_length_c 9.2181(5) _cell_measurement_reflns_used 3539 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 25.19 _cell_measurement_theta_min 2.83 _cell_volume 690.94(6) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 2002)' _computing_data_reduction 'SAINT (Bruker, 2002)' _computing_molecular_graphics 'SHELXTL and ORTEPII (Johnson, 1976)' _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Bruker, 2002)' _diffrn_ambient_temperature 273(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0155 _diffrn_reflns_av_sigmaI/netI 0.0163 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3539 _diffrn_reflns_theta_full 25.19 _diffrn_reflns_theta_max 25.19 _diffrn_reflns_theta_min 2.83 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.045 _exptl_absorpt_correction_T_max 0.5553 _exptl_absorpt_correction_T_min 0.2900 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2002)' _exptl_crystal_colour 'Pale blue' _exptl_crystal_density_diffrn 1.954 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 414 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.52 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.472 _refine_diff_density_min -0.603 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 1244 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.168 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0325 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.7948P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1044 _refine_ls_wR_factor_ref 0.1048 _reflns_number_gt 1214 _reflns_number_total 1244 _reflns_threshold_expression I>2\s(I) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu1 1.0000 0.0000 0.0000 0.0194(2) Uani d S 1 . . Cu Cl1 0.74453(12) 0.36091(6) 0.90881(8) 0.0260(3) Uani d . 1 . . Cl O1 0.5995(4) 0.26775(19) 0.9139(3) 0.0362(6) Uani d . 1 . . O O2 0.6316(4) 0.42973(17) 0.7792(2) 0.0300(5) Uani d . 1 . . O O3 0.7804(5) 0.4235(2) 1.0475(3) 0.0447(7) Uani d . 1 . . O O4 0.9570(4) 0.32161(19) 0.8897(3) 0.0339(5) Uani d . 1 . . O O5 0.7163(3) 0.06506(17) 0.0041(2) 0.0262(5) Uani d D 1 . . O H5A 0.6868 0.0626 0.0849 0.039 Uiso d RD 1 . . H H5 0.6891 0.1271 -0.0256 0.039 Uiso d RD 1 . . H O6 0.9682(4) -0.10908(18) 0.1646(2) 0.0322(5) Uani d D 1 . . O H6A 1.0390 -0.0979 0.2517 0.048 Uiso d RD 1 . . H H6 0.9932 -0.1702 0.1408 0.048 Uiso d RD 1 . . H O7 1.1744(4) 0.1157(2) 0.1737(3) 0.0349(6) Uani d D 1 . . O H7A 1.1137 0.1247 0.2397 0.052 Uiso d RD 1 . . H H7 1.3034 0.0999 0.2118 0.052 Uiso d RD 1 . . H O8 0.6414(5) 0.6512(2) 0.8670(3) 0.0463(7) Uani d D 1 . . O H8A 0.6319 0.5872 0.8416 0.070 Uiso d RD 1 . . H H8 0.5989 0.6931 0.7947 0.070 Uiso d RD 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0202(3) 0.0200(3) 0.0177(3) 0.00153(16) 0.0048(2) -0.00048(16) Cl1 0.0283(4) 0.0256(4) 0.0231(4) 0.0026(3) 0.0059(3) 0.0032(3) O1 0.0319(12) 0.0289(12) 0.0487(15) -0.0006(9) 0.0125(11) 0.0108(10) O2 0.0334(12) 0.0313(12) 0.0246(11) 0.0051(9) 0.0068(9) 0.0083(9) O3 0.0596(17) 0.0474(15) 0.0233(12) 0.0068(13) 0.0051(11) -0.0062(10) O4 0.0247(11) 0.0328(12) 0.0444(14) 0.0043(9) 0.0101(10) 0.0018(10) O5 0.0282(11) 0.0257(10) 0.0264(11) 0.0043(9) 0.0104(9) 0.0025(8) O6 0.0380(13) 0.0290(11) 0.0273(12) 0.0045(10) 0.0054(10) -0.0025(9) O7 0.0284(12) 0.0446(13) 0.0307(12) 0.0039(10) 0.0067(10) -0.0025(10) O8 0.0528(17) 0.0424(15) 0.0462(16) 0.0020(12) 0.0177(13) 0.0014(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O5 Cu1 O5 . 3_755 180.00(17) yes O5 Cu1 O6 . 3_755 91.09(9) yes O5 Cu1 O6 3_755 3_755 88.91(9) no O5 Cu1 O6 . . 88.91(9) yes O5 Cu1 O6 3_755 . 91.09(9) no O6 Cu1 O6 3_755 . 180.00(16) yes O5 Cu1 O7 . . 89.42(9) yes O5 Cu1 O7 3_755 . 90.58(9) yes O6 Cu1 O7 3_755 . 88.68(9) yes O6 Cu1 O7 . . 91.32(9) yes O5 Cu1 O7 . 3_755 90.58(9) no O5 Cu1 O7 3_755 3_755 89.42(9) no O6 Cu1 O7 3_755 3_755 91.32(9) no O6 Cu1 O7 . 3_755 88.68(9) no O7 Cu1 O7 . 3_755 180.00(14) yes O3 Cl1 O4 . . 110.81(16) no O3 Cl1 O2 . . 108.86(14) no O4 Cl1 O2 . . 109.93(13) no O3 Cl1 O1 . . 109.53(16) no O4 Cl1 O1 . . 109.36(14) no O2 Cl1 O1 . . 108.31(14) no Cu1 O5 H5A . . 116.0 no Cu1 O5 H5 . . 119.0 no H5A O5 H5 . . 105.2 no Cu1 O6 H6A . . 118.0 no Cu1 O6 H6 . . 110.0 no H6A O6 H6 . . 109.3 no Cu1 O7 H7A . . 113.1 no Cu1 O7 H7 . . 113.1 no H7A O7 H7 . . 109.3 no H8A O8 H8 . . 113.2 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O5 . 1.969(2) yes Cu1 O5 3_755 1.969(2) no Cu1 O6 3_755 2.084(2) no Cu1 O6 . 2.084(2) yes Cu1 O7 . 2.202(2) yes Cu1 O7 3_755 2.202(2) no Cl1 O3 . 1.458(2) no Cl1 O4 . 1.478(2) no Cl1 O2 . 1.479(2) no Cl1 O1 . 1.481(2) no O5 H5A . 0.8161 no O5 H5 . 0.8186 no O6 H6A . 0.8142 no O6 H6 . 0.8165 no O7 H7A . 0.8109 no O7 H7 . 0.8130 no O8 H8A . 0.8260 no O8 H8 . 0.8284 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H5A O2 4_565 0.82 1.92 2.733(3) 174 yes O5 H5 O1 1_554 0.82 1.87 2.686(3) 174 yes O6 H6A O3 2_746 0.81 1.90 2.716(3) 176 yes O6 H6 O4 3_756 0.82 1.94 2.748(3) 172 yes O7 H7A O4 4_565 0.81 2.02 2.820(3) 168 yes O7 H7 O2 4_665 0.81 2.02 2.825(3) 172 yes O8 H8 O1 2_656 0.83 2.19 2.984(4) 162 yes O8 H8A O2 . 0.83 2.04 2.860(4) 176 yes