#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2216064.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2216064 loop_ _publ_author_name 'Li, Jing' 'Dong, Dapeng' 'Zhu, Yanyu' 'Sun, Zhengang' 'Chen, Hui' _publ_section_title ; catena-Poly[[[aquacopper(II)]-\m-2-(hydroxyphosphonato)acetato] dihydrate] ; _journal_coeditor_code NC2059 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2646 _journal_page_last m2647 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Cu (C2 H3 O6 P) (H2 O)], 2H2 O' _chemical_formula_moiety 'C2 H5 Cu O7 P, 2H2 O' _chemical_formula_sum 'C2 H9 Cu O9 P' _chemical_formula_weight 271.60 _chemical_name_systematic ; catena-Poly[[[aquacopper(II)]-\m-2-(hydroxyphosphonato)acetato] dihydrate] ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _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 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 8.610(5) _cell_length_b 9.871(6) _cell_length_c 18.892(12) _cell_measurement_reflns_used 1082 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 23.63 _cell_measurement_theta_min 3.20 _cell_volume 1605.6(17) _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997b)' _computing_publication_material 'SHELXTL (Sheldrick, 1997b)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997a)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method \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 0.0723 _diffrn_reflns_av_sigmaI/netI 0.0520 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 8695 _diffrn_reflns_theta_full 26.50 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_min 2.16 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 2.945 _exptl_absorpt_correction_T_max 0.9168 _exptl_absorpt_correction_T_min 0.7572 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 2.247 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1096 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.480 _refine_diff_density_min -0.489 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1659 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.048 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.1295P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0724 _refine_ls_wR_factor_ref 0.0839 _reflns_number_gt 1187 _reflns_number_total 1659 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file nc2059.cif _[local]_cod_data_source_block I _cod_database_code 2216064 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _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 Cu Cu1 1.12936(5) 0.14810(5) 0.35146(3) 0.01657(16) Uani d . 1 P P1 0.80368(12) 0.01391(10) 0.35635(6) 0.0175(3) Uani d . 1 O O1 0.7397(3) -0.1226(3) 0.37296(16) 0.0240(7) Uani d . 1 O O2 0.9538(3) 0.0507(3) 0.39423(15) 0.0225(7) Uani d . 1 O O3 0.6732(3) 0.1198(3) 0.37279(16) 0.0270(7) Uani d . 1 H H3A 0.7100 0.1964 0.3717 0.040 Uiso calc R 1 O O4 0.7112(3) -0.0110(3) 0.22203(15) 0.0211(7) Uani d . 1 H H4A 0.7111 -0.0932 0.2156 0.032 Uiso calc R 1 O O5 1.0010(3) 0.2248(3) 0.27486(15) 0.0181(6) Uani d . 1 O O6 0.8140(3) 0.2309(3) 0.19528(15) 0.0171(6) Uani d . 1 O O7 1.2579(4) 0.0954(3) 0.43328(16) 0.0241(7) Uani d D 1 H H7A 1.312(5) 0.024(3) 0.430(3) 0.036 Uiso d D 1 H H7B 1.317(4) 0.162(3) 0.442(3) 0.036 Uiso d D 1 O O1W 1.0708(4) 0.3578(3) 0.41515(18) 0.0302(8) Uani d D 1 H H1WA 0.979(2) 0.377(5) 0.402(3) 0.045 Uiso d D 1 H H2WA 0.416(6) 0.356(4) 0.5073(19) 0.045 Uiso d D 1 O O2W 0.4439(5) 0.3037(3) 0.47445(19) 0.0387(9) Uani d D 1 H H1WB 1.057(7) 0.326(5) 0.4561(13) 0.058 Uiso d D 1 H H2WB 0.487(6) 0.355(5) 0.444(2) 0.058 Uiso d D 1 C C1 0.8444(4) 0.0260(4) 0.2620(2) 0.0162(9) Uani d . 1 H H1B 0.9299 -0.0356 0.2503 0.019 Uiso calc R 1 C C2 0.8908(4) 0.1696(4) 0.2423(2) 0.0150(9) Uani d . 1 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 0.0155(3) 0.0165(3) 0.0177(3) -0.0013(2) -0.0005(2) 0.0011(2) P1 0.0165(6) 0.0134(5) 0.0225(6) -0.0016(4) 0.0007(5) 0.0013(5) O1 0.0249(16) 0.0154(17) 0.0317(17) -0.0033(13) 0.0011(13) 0.0046(12) O2 0.0215(16) 0.0247(16) 0.0214(16) -0.0051(13) -0.0022(13) 0.0032(13) O3 0.0235(17) 0.0180(16) 0.039(2) 0.0032(12) 0.0077(14) 0.0003(14) O4 0.0221(16) 0.0119(15) 0.0293(17) -0.0028(12) -0.0077(13) -0.0019(13) O5 0.0145(14) 0.0144(16) 0.0254(17) -0.0040(11) -0.0014(13) 0.0013(12) O6 0.0181(15) 0.0129(15) 0.0203(16) 0.0001(12) -0.0020(13) 0.0029(12) O7 0.0250(17) 0.0198(17) 0.0275(17) 0.0012(13) -0.0068(14) 0.0010(15) O1W 0.0243(17) 0.0299(19) 0.036(2) 0.0041(15) -0.0012(16) 0.0010(16) O2W 0.051(2) 0.034(2) 0.031(2) -0.0119(18) 0.0026(18) -0.0001(15) C1 0.018(2) 0.012(2) 0.018(2) 0.0018(16) -0.0020(17) -0.0004(16) C2 0.014(2) 0.015(2) 0.017(2) 0.0011(17) 0.0023(17) 0.0003(17) 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' 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' 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 O2 Cu1 O7 . . 88.87(13) y O2 Cu1 O5 . . 93.35(12) y O7 Cu1 O5 . . 172.53(12) y O2 Cu1 O6 . 6_656 174.86(11) y O7 Cu1 O6 . 6_656 90.45(13) y O5 Cu1 O6 . 6_656 87.97(12) y O2 Cu1 O4 . 6_656 98.97(11) y O7 Cu1 O4 . 6_656 97.25(12) y O5 Cu1 O4 . 6_656 89.46(12) y O6 Cu1 O4 6_656 6_656 76.07(11) y O1 P1 O2 . . 115.56(17) ? O1 P1 O3 . . 107.27(17) ? O2 P1 O3 . . 110.90(17) ? O1 P1 C1 . . 109.69(17) ? O2 P1 C1 . . 106.32(17) ? O3 P1 C1 . . 106.78(17) ? P1 O2 Cu1 . . 125.23(18) ? P1 O3 H3A . . 109.5 ? C1 O4 Cu1 . 6_556 114.1(2) ? C1 O4 H4A . . 109.5 ? Cu1 O4 H4A 6_556 . 127.6 ? C2 O5 Cu1 . . 128.1(3) ? C2 O6 Cu1 . 6_556 122.2(2) ? Cu1 O7 H7A . . 118(3) ? Cu1 O7 H7B . . 107(3) ? H7A O7 H7B . . 109(4) ? H1WA O1W H1WB . . 102(5) ? H2WA O2W H2WB . . 105(5) ? O4 C1 C2 . . 108.8(3) ? O4 C1 P1 . . 110.4(3) ? C2 C1 P1 . . 110.6(3) ? O4 C1 H1B . . 109.0 ? C2 C1 H1B . . 109.0 ? P1 C1 H1B . . 109.0 ? O5 C2 O6 . . 122.2(3) ? O5 C2 C1 . . 118.9(3) ? O6 C2 C1 . . 118.9(3) ? 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 O2 . 1.965(3) y Cu1 O7 . 1.971(3) y Cu1 O5 . 1.972(3) y Cu1 O6 6_656 1.994(3) y Cu1 O4 6_656 2.211(3) y P1 O1 . 1.489(3) ? P1 O2 . 1.522(3) ? P1 O3 . 1.565(3) ? P1 C1 . 1.820(4) ? O3 H3A . 0.8200 ? O4 C1 . 1.421(4) ? O4 Cu1 6_556 2.211(3) ? O4 H4A . 0.8200 ? O5 C2 . 1.255(4) ? O6 C2 . 1.262(5) ? O6 Cu1 6_556 1.994(3) ? O7 H7A . 0.847(10) ? O7 H7B . 0.848(10) ? O1W H1WA . 0.846(10) ? O1W H1WB . 0.843(10) ? O2W H2WA . 0.845(10) ? O2W H2WB . 0.845(10) ? C1 C2 . 1.519(5) ? C1 H1B . 0.9800 ? 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 O3 H3A O1 8_765 0.82 1.84 2.651(4) 170.6 O4 H4A O6 8_755 0.82 1.79 2.606(4) 172.0 O7 H7A O1W 8_855 0.847(10) 1.947(12) 2.792(5) 176(5) O2W H2WA O2 4_456 0.845(10) 2.10(3) 2.868(5) 151(5) O1W H1WA O1 8_765 0.846(10) 1.965(15) 2.797(5) 167(5) O1W H1WB O2W 4_556 0.843(10) 2.08(3) 2.844(5) 151(5) O2W H2WB O2 8_765 0.845(10) 2.21(3) 3.003(5) 156(5) O7 H7B O2W 1_655 0.848(10) 1.876(13) 2.720(5) 173(5)