#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006525.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_2006525 loop_ _publ_author_name 'Monika Groh' 'Spengler, Roland' 'Burzlaff, Hans' 'Zouari, Fatma' 'Ben Salah, Abdelhamid' _publ_section_title ; (C~6~H~5~CH~2~CH~2~NH~3~)~2~[CdCl~4~] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1199 _journal_page_last 1201 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac ; (C8 H12 N)2 [Cd Cl4] ; _chemical_formula_structural '(C~6~H~5~CH~2~CH~2~NH~3~)~2~ CdCl~4~' _chemical_formula_sum 'C16 H24 Cd Cl4 N2' _chemical_formula_weight 498.59 _chemical_name_systematic ' bis-(\b-phenylethylammonium) tetrachlorocadmate' _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2bc 2ac' _symmetry_space_group_name_H-M 'P c a b' _atom_type_scat_source International_Tables_Vol_IV_Table_2.2B _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 38.846(2) _cell_length_b 7.4340(10) _cell_length_c 7.3670(10) _cell_measurement_reflns_used 28 _cell_measurement_temperature 293 _cell_measurement_theta_max 15.7 _cell_measurement_theta_min 12.5 _cell_volume 2127.5(4) _computing_cell_refinement 'local software' _computing_data_collection 'local software (Gomm, 1993)' _computing_data_reduction 'local software' _computing_molecular_graphics CRYSTAN _computing_publication_material CRYSTAN _computing_structure_refinement 'CRYSTAN (Spengler & Zimmermann, 1996)' _computing_structure_solution 'CRYSTAN (Burzlaff & Rothammel, 1988)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'rebuilt Philips PW1100 diffractometer (Gomm, 1993)' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-Ray Tube' _diffrn_radiation_type 'Mo K\a~1~' _diffrn_radiation_wavelength .70926 _diffrn_reflns_av_R_equivalents .1049 _diffrn_reflns_av_sigmaI/netI .0135 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 7648 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min .0 _diffrn_standards_decay_% 3.8 _diffrn_standards_interval_count 50 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 1.530 _exptl_absorpt_correction_T_max .833 _exptl_absorpt_correction_T_min .813 _exptl_absorpt_correction_type 'Gaussian integration (Busing & Levy, 1957)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description 'truncated pyramid' _exptl_crystal_F_000 1000 _exptl_crystal_size_max .194(5) _exptl_crystal_size_mid .168(5) _exptl_crystal_size_min .130(5) _refine_diff_density_max .61 _refine_diff_density_min -.73 _refine_ls_extinction_coef '33.(2) x 10^2^' _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_obs .95 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 108 _refine_ls_number_reflns 1076 _refine_ls_shift/esd_max .00 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ' w = 1/[\s^2^(Fsqd~obs~) + 0.001Fsqd~obs~ + 10]' _refine_ls_wR_factor_obs .039 _reflns_number_observed 1076 _reflns_number_total 1885 _reflns_observed_criterion refl_observed_if_Fsqd>_2.5_sigma(Fsqd) _[local]_cod_data_source_file na1289.cif _[local]_cod_data_source_block cdcl _cod_database_code 2006525 loop_ _symmetry_equiv_pos_as_xyz ' X , Y , Z ' ' -X , 1/2-Y , 1/2+Z ' ' 1/2+X , -Y , 1/2-Z ' ' 1/2-X , 1/2+Y , -Z ' ' -X , -Y , -Z ' ' X , 1/2+Y , 1/2-Z ' ' 1/2-X , Y , 1/2+Z ' ' 1/2+X , 1/2-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_thermal_displace_type _atom_site_occupancy Cd .00000 .00000 .00000 .03220(10) Uani 1.00000 Cl1 .06491(3) -.0134(3) .0477(2) .0444(4) Uani 1.00000 Cl2 -.00802(4) .2256(2) .2753(2) .0387(5) Uani 1.00000 N .05890(10) .5290(8) .0111(7) .047(2) Uani 1.00000 C1 .09420(10) .4657(9) -.0422(9) .058(3) Uani 1.00000 C2 .1206(2) .5815(9) .0360(10) .081(3) Uani 1.00000 C3 .15690(10) .505(2) .0120(10) .070(2) Uani 1.00000 C4 .1691(2) .3760(10) .129(2) .104(5) Uani 1.00000 C5 .2022(3) .3110(10) .110(2) .115(5) Uani 1.00000 C6 .2223(2) .3740(10) -.025(2) .101(5) Uani 1.00000 C7 .2110(2) .495(2) -.1420(10) .103(4) Uani 1.00000 C8 .1777(2) .5590(10) -.1280(10) .083(4) Uani 1.00000 H1 .15352 .32948 .23050 .067(8) Uovl 1.00000 H2 .21156 .21782 .19768 .067(8) Uovl 1.00000 H3 .24707 .32688 -.03833 .067(8) Uovl 1.00000 H4 .22708 .53719 -.24182 .067(8) Uovl 1.00000 H5 .16864 .65275 -.21738 .067(8) Uovl 1.00000 H6 .04171 .45161 -.04016 .067(8) Uovl 1.00000 H7 .05552 .64927 -.03387 .067(8) Uovl 1.00000 H8 .05689 .52887 .14051 .067(8) Uovl 1.00000 H9 .09621 .46501 -.17237 .067(8) Uovl 1.00000 H10 .09758 .34461 .00000 .067(8) Uovl 1.00000 H11 .11609 .60097 .16241 .067(8) Uovl 1.00000 H12 .12000 .69794 -.02526 .067(8) Uovl 1.00000 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 .0460(2) .0253(2) .0253(2) .0020(5) -.0008(3) -.0001(4) Cl1 .0437(7) .0458(8) .0436(8) -.0010(10) -.0001(5) .0010(10) Cl2 .0590(10) .0285(7) .0282(7) .0014(8) -.0017(8) -.0070(6) N .044(2) .045(4) .051(2) .000(2) -.007(3) -.007(4) C1 .053(4) .059(6) .063(5) .001(4) -.007(3) -.007(4) C2 .059(4) .069(4) .115(8) .000(4) .004(6) -.020(5) C3 .053(3) .066(3) .090(4) -.011(8) .009(5) .003(7) C4 .072(7) .119(8) .123(9) .006(7) .006(7) .051(7) C5 .087(7) .120(9) .140(10) .012(7) -.033(8) .037(8) C6 .054(5) .107(7) .140(10) -.004(5) -.003(7) -.031(8) C7 .073(6) .099(6) .137(8) -.010(10) .038(6) .010(10) C8 .076(6) .071(6) .101(7) .003(5) .018(5) .017(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd Cl1 . . 2.5480(10) yes Cd Cl1 . 5_555 2.5480(10) no Cd Cl2 . 2_554 2.6450(10) no Cd Cl2 . 6_545 2.6450(10) yes Cd Cl2 . . 2.6500(10) yes Cd Cl2 . 5_555 2.6500(10) no Cl1 H8 . 6_545 2.3390(10) no Cl1 Cd . . 2.5480(10) no Cl1 H7 . 1_545 2.604(2) no Cl2 H6 . 2_555 2.3010(10) no Cl2 Cd . 2_555 2.6450(10) no Cl2 Cd . . 2.6500(10) no loop_ _atom_type_symbol CD CL N C H loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -2 -2 -2 2 -2 0 0 -2 0 -2 0 0 -2 -2 0 2 0 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 Cl1 Cd Cl1 5_555 . 180.0000 no Cl2 Cd Cl1 2_554 . 90.00(5) no Cl2 Cd Cl1 2_554 5_555 90.00(5) no Cl2 Cd Cl1 6_545 . 90.00(5) yes Cl2 Cd Cl1 6_545 5_555 90.00(5) no Cl2 Cd Cl2 6_545 2_554 180.0000 no Cl2 Cd Cl1 . . 92.03(5) yes Cl2 Cd Cl1 . 5_555 87.97(5) no Cl2 Cd Cl2 . 2_554 90.27(4) no Cl2 Cd Cl2 . 6_545 89.73(4) yes Cl2 Cd Cl1 5_555 . 87.97(5) no Cl2 Cd Cl1 5_555 5_555 92.03(5) no Cl2 Cd Cl2 5_555 2_554 89.73(4) no Cl2 Cd Cl2 5_555 6_545 90.27(4) no Cl2 Cd Cl2 5_555 . 180.0000 no Cd Cl1 H8 . 6_545 89.91(4) no H7 Cl1 H8 1_545 6_545 109.72(7) no H7 Cl1 Cd 1_545 . 82.37(5) no Cd Cl2 H6 2_555 2_555 97.98(5) no Cd Cl2 H6 . 2_555 99.01(5) no Cd Cl2 Cd . 6_555 162.36(6) yes _journal_paper_doi 10.1107/S0108270197005726