#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010704.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_2010704 loop_ _publ_author_name 'Kortz, Ulrich' 'Dickman, Michael H.' _publ_section_title ; Cadmium copper tetrachloride tetrahydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 265 _journal_page_last 266 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Cu Cl2 (H2 O1)2 {Cd Cl2}], 2H2 O1' _chemical_formula_sum 'Cd Cl4 Cu H8 O4' _chemical_formula_weight 389.80 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL-97 _cell_angle_alpha 87.595(2) _cell_angle_beta 82.735(2) _cell_angle_gamma 75.639(2) _cell_formula_units_Z 1 _cell_length_a 3.8274(6) _cell_length_b 7.1591(11) _cell_length_c 8.7756(13) _cell_measurement_reflns_used 2232 _cell_measurement_temperature 299(2) _cell_measurement_theta_max 56.578 _cell_measurement_theta_min 5.875 _cell_volume 231.06(6) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction 'SHELXTL (Sheldrick, 1997a)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 299(2) _diffrn_measured_fraction_theta_full .955 _diffrn_measured_fraction_theta_max .955 _diffrn_measurement_device_type 'CCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .028 _diffrn_reflns_av_sigmaI/netI .0310 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2771 _diffrn_reflns_theta_full 28.29 _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_min 2.34 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 5.716 _exptl_absorpt_correction_T_max .810 _exptl_absorpt_correction_T_min .475 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Blessing, 1995)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 2.801 _exptl_crystal_density_method 'not measured' _exptl_crystal_description column _exptl_crystal_F_000 185 _exptl_crystal_size_max .38 _exptl_crystal_size_mid .10 _exptl_crystal_size_min .05 _refine_diff_density_max .646 _refine_diff_density_min -.837 _refine_ls_extinction_coef .417(14) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 66 _refine_ls_number_reflns 1094 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all .029 _refine_ls_R_factor_gt .027 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.0268P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .071 _reflns_number_gt 1033 _reflns_number_total 1094 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1267.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'H8 Cd Cl4 Cu O4' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2010704 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_type_symbol Cd 0 0 .5000 .02412(17) Uani d S 1 Cd Cl2 .38166(18) .25311(10) .47309(8) .0263(2) Uani d . 1 Cl Cl1 .06418(18) -.05094(11) .19434(8) .0288(2) Uani d . 1 Cl Cu .5000 0 0 .02544(18) Uani d S 1 Cu O1 .3722(7) .2746(3) .0369(3) .0314(5) Uani d . 1 O H1A .342(11) .344(6) -.044(5) .043(11) Uiso d . 1 H H1B .197(14) .323(8) .099(6) .061(15) Uiso d . 1 H O2 .2219(9) .5051(4) -.2125(4) .0374(6) Uani d . 1 O H2B .196(19) .446(11) -.291(9) .09(2) Uiso d . 1 H H2A .372(18) .556(9) -.233(7) .065(19) 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 .0220(2) .0295(2) .0218(2) -.00814(13) -.00270(12) .00072(12) Cl2 .0249(3) .0253(4) .0285(4) -.0069(3) -.0018(3) .0016(3) Cl1 .0270(4) .0423(4) .0178(3) -.0111(3) -.0003(3) -.0001(3) Cu .0270(3) .0238(3) .0228(3) -.0045(2) .0040(2) -.0003(2) O1 .0373(12) .0267(12) .0273(11) -.0045(10) .0009(10) -.0016(9) O2 .0498(16) .0310(13) .0304(12) -.0104(12) -.0007(10) .0015(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -.8075 1.2024 '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 Cl2 Cd Cl2 2_556 . 180.00(3) no Cl2 Cd Cl2 2_556 1_455 85.49(3) no Cl2 Cd Cl2 . 1_455 94.51(3) no Cl2 Cd Cl2 2_556 2_656 94.51(3) no Cl2 Cd Cl2 . 2_656 85.49(3) no Cl2 Cd Cl2 1_455 2_656 180.00(3) no Cl2 Cd Cl1 2_556 2_556 93.24(2) no Cl2 Cd Cl1 . 2_556 86.76(2) no Cl2 Cd Cl1 1_455 2_556 92.51(2) no Cl2 Cd Cl1 2_656 2_556 87.49(2) no Cl2 Cd Cl1 2_556 . 86.76(2) no Cl2 Cd Cl1 . . 93.24(2) no Cl2 Cd Cl1 1_455 . 87.49(2) no Cl2 Cd Cl1 2_656 . 92.51(2) no Cl1 Cd Cl1 2_556 . 180.0 no Cd Cl2 Cd . 1_655 94.51(3) no Cu Cl1 Cd . . 130.99(3) yes Cu Cl1 Cd 1_655 1_655 128.44(3) yes O1 Cu O1 . 2_655 180.0 no O1 Cu Cl1 . . 92.00(8) no O1 Cu Cl1 2_655 . 88.00(8) no O1 Cu Cl1 . 2_655 88.00(8) no O1 Cu Cl1 2_655 2_655 92.00(8) no Cl1 Cu Cl1 . 2_655 180.00(5) no Cu O1 H1A . . 114(3) no Cu O1 H1B . . 120(4) no H1A O1 H1B . . 105(4) no H2B O2 H2A . . 109(7) 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 Cd Cl2 2_556 2.5813(8) no Cd Cl2 . 2.5813(8) yes Cd Cl2 1_455 2.6303(7) yes Cd Cl2 2_656 2.6303(7) no Cd Cl1 2_556 2.6943(8) no Cd Cl1 . 2.6943(8) yes Cl2 Cd 1_655 2.6303(7) no Cl1 Cu . 2.3139(7) yes Cu O1 . 1.935(2) yes Cu O1 2_655 1.935(2) no Cu Cl1 2_655 2.3139(7) no Cu Cl1 1_655 2.8623(7) yes O1 H1A . .85(5) no O1 H1B . .82(5) no O2 H2B . .85(8) no O2 H2A . .75(7) 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 O1 H1A O2 . .85(5) 1.87(5) 2.718(4) 174(4) yes O1 H1B O2 2_565 .82(5) 1.95(5) 2.752(4) 165(5) yes O2 H2A O1 2_665 .76(7) 2.57(6) 3.050(4) 124(6) yes O2 H2A Cl2 2_665 .76(7) 2.66(7) 3.259(3) 138(6) yes O2 H2B Cl2 1_554 .85(8) 2.46(8) 3.269(3) 158(6) yes