#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002995.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002995 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 657 _journal_page_last 662 _chemical_formula_sum 'C8 H18 Cd O11' _chemical_formula_structural '[Cd(C8 H4 O4)(H2O)3].4H2O' _chemical_formula_analytical '[Cd(terephthalate)(H2O)3].4H2O' _chemical_formula_weight 402.62 _chemical_melting_point ? _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P c c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 7.304(3) _cell_length_b 9.981(3) _cell_length_c 19.956(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1454.8(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 5.4 _cell_measurement_theta_max 11.7 _cell_measurement_temperature 298 _exptl_crystal_description 'plate mounted in capillary' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.838 _exptl_crystal_density_meas 1.81 _exptl_crystal_density_method 'floating method' _exptl_crystal_F_000 808 _exptl_absorpt_coefficient_mu 1.551 _exptl_absorpt_correction_type ; psi-scan (ABSCOR: UCLA Crystallographic Package; Strouse, 1994) ; _exptl_absorpt_correction_T_min 0.77 _exptl_absorpt_correction_T_max 1.00 _diffrn_ambient_temperature 298(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Crystal Logic Dual Goniometer' _diffrn_measurement_method '\q-2\q scan' _diffrn_reflns_number 2489 _diffrn_reflns_av_R_equivalents 0.0147 _diffrn_reflns_av_sigmaI/netI 0.0321 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2.9 _reflns_number_total 1287 _reflns_number_observed 1160 _reflns_observed_criterion I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_obs 0.0277 _refine_ls_wR_factor_all 0.0743 _refine_ls_wR_factor_obs 0.0716 _refine_ls_goodness_of_fit_all 1.119 _refine_ls_goodness_of_fit_obs 1.143 _refine_ls_restrained_S_all 1.119 _refine_ls_restrained_S_obs 1.143 _refine_ls_number_reflns 1287 _refine_ls_number_parameters 125 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment 'See text' _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.6313P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max -0.073 _refine_ls_shift/esd_mean 0.004 _refine_diff_density_max 0.566 _refine_diff_density_min -0.963 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.140(3) 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Program COLLECT (UCLA Crystallographic Package; Strouse, 1994)' 'Program LEAST (UCLA Crystallographic Package; Strouse, 1994)' 'Program REDUCE (UCLA Crystallographic Package; Strouse, 1994)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cd 0.2500 0.0000 0.102151(12) 0.02503(12) Uani d S 1 . Cd OW1 0.2220(11) -0.0032(10) 0.2152(2) 0.042(2) Uani d P 0.50 . O OW2 -0.0480(3) 0.0635(2) 0.10108(9) 0.0437(5) Uani d . 1 . O O1 0.1443(2) -0.2363(2) 0.11871(8) 0.0335(4) Uani d . 1 . O O2 0.1825(2) -0.15615(15) 0.01717(8) 0.0341(4) Uani d . 1 . O C1 0.1353(3) -0.2494(2) 0.05565(11) 0.0263(5) Uani d . 1 . C C2 0.0656(3) -0.3795(2) 0.02666(11) 0.0249(4) Uani d . 1 . C C3 0.0601(3) -0.3993(2) -0.04228(11) 0.0291(5) Uani d . 1 . C C4 -0.0046(4) -0.5183(2) -0.06867(13) 0.0292(5) Uani d . 1 . C OW3 -0.1919(3) -0.1894(2) 0.18597(10) 0.0496(5) Uani d . 1 . O OW4 -0.3219(4) -0.3747(2) 0.27610(11) 0.0556(5) Uani d . 1 . O H3 0.104(3) -0.336(2) -0.0706(12) 0.028(6) Uiso d . 1 . H H4 -0.007(4) -0.531(3) -0.1145(14) 0.033(7) Uiso d . 1 . H HW2A -0.086(4) 0.096(3) 0.0636(18) 0.063(10) Uiso d . 1 . H HW2B -0.109(6) 0.099(4) 0.1301(19) 0.068(11) Uiso d . 1 . H HW3A -0.222(5) -0.260(4) 0.206(2) 0.062(11) Uiso d . 1 . H HW3B -0.084(6) -0.202(4) 0.164(2) 0.081(12) Uiso d . 1 . H HW4A -0.317(7) -0.339(4) 0.305(2) 0.077(14) Uiso d . 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 Cd 0.0294(2) 0.0200(2) 0.0257(2) -0.00523(7) 0.000 0.000 OW1 0.053(6) 0.038(2) 0.034(2) -0.034(3) 0.001(2) -0.010(2) OW2 0.0369(11) 0.0572(14) 0.0370(11) 0.0095(10) 0.0024(8) 0.0094(8) O1 0.0391(9) 0.0296(8) 0.0316(8) -0.0054(7) -0.0025(7) -0.0063(7) O2 0.0434(9) 0.0234(7) 0.0356(9) -0.0095(7) -0.0067(8) -0.0006(6) C1 0.0210(10) 0.0221(10) 0.0358(11) 0.0004(8) -0.0035(9) -0.0040(9) C2 0.0206(9) 0.0214(9) 0.0328(10) 0.0001(8) -0.0034(9) -0.0032(8) C3 0.0318(12) 0.0230(10) 0.0325(12) -0.0029(9) -0.0001(10) 0.0017(9) C4 0.0332(12) 0.0261(11) 0.0284(12) -0.0024(9) -0.0030(11) -0.0011(9) OW3 0.0538(11) 0.0513(12) 0.0438(11) 0.0074(11) 0.0126(10) 0.0066(9) OW4 0.0704(14) 0.0515(12) 0.0450(12) -0.0068(11) -0.0030(11) 0.0014(10)