#------------------------------------------------------------------------------ #$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501623.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_1501623 loop_ _publ_author_name 'Thierry Maris' 'Georges Bravic' 'Nguyen Ba Chan' 'Jean-Michel Leger' 'Jean-Claude Bissey' 'Antoine Villesuzanne' 'Ridha Zouari' 'Abdelaziz Daoud' _publ_section_title ; Structures and thermal behavior in the series of two-dimensional molecular composites NH~3~-(CH~2~)~4~-NH~3~ MCl~4~ related to the nature of the metal M. Part 1 : Crystal structure and phase transition in the case M=Cu and Pd. ; _journal_name_full 'J. Phys. Chem. Solids' _journal_page_first 1963 _journal_page_last 1975 _journal_volume 57 _journal_year 1996 _chemical_compound_source 'see text' _chemical_formula_moiety 'C4 H14 N2, Cl4 Cu' _chemical_formula_sum 'C4 H14 Cl4 Cu N2' _chemical_formula_weight 295.52 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 93.46(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.419(3) _cell_length_b 7.442(1) _cell_length_c 7.225(5) _cell_volume 559.2(4) _diffrn_measurement_device_type 'Nonous CAD-4' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Sealed Tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 2.856 _exptl_crystal_density_diffrn 1.755 _exptl_crystal_F_000 298 _refine_ls_hydrogen_treatment constr _refine_ls_R_factor_gt 0.0420 _refine_ls_structure_factor_coef F _refine_ls_wR_factor_gt 0.0812 _[local]_cod_data_source_file deposit.cif _[local]_cod_data_source_block 2C4CuCl4_ht _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'C4 H14 N2, Cl4 Cu' _cod_database_code 1501623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0212(15) 0.0374(19) 0.049(2) -0.0049(13) 0.0090(5) 0.0022(15) C1 0.0224(18) 0.041(2) 0.064(3) -0.0046(19) -0.0016(18) -0.008(2) C2 0.036(3) 0.045(3) 0.067(3) 0.005(2) 0.004(2) 0.011(2) Cu1 0.0240(4) 0.0292(4) 0.0350(4) -0.0021(3) 0.0007(3) -0.0049(3) Cl1 0.0381(5) 0.0304(4) 0.0358(5) 0.0005(4) 0.0031(4) -0.0051(4) Cl2 0.0253(4) 0.0370(5) 0.0537(6) -0.0021(4) 0.0002(4) -0.0021(5) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N1 N Uani 0.2009(3) -0.0261(5) 0.5132(6) 1.000 0.0356(10) C1 C Uani 0.3279(4) 0.0560(7) 0.5598(8) 1.000 0.0426(13) C2 C Uani 0.4364(5) -0.0427(7) 0.4724(8) 1.000 0.0493(17) Cu1 Cu Uani 0.00000 0.00000 0.00000 1.000 0.0294(2) Cl1 Cl Uani 0.02660(10) 0.21260(10) -0.22210(10) 1.000 0.0347(3) Cl2 Cl Uani 0.21950(10) -0.0398(2) 0.0352(2) 1.000 0.0388(3) H1 H Uiso 0.133(6) 0.043(8) 0.573(9) 1.000 0.0500 H2 H Uiso 0.183(7) -0.026(8) 0.375(11) 1.000 0.0500 H3 H Uiso 0.201(7) -0.153(9) 0.559(8) 1.000 0.0500 H4 H Uiso 0.344(6) 0.056(8) 0.698(10) 1.000 0.0500 H5 H Uiso 0.326(6) 0.184(9) 0.514(8) 1.000 0.0500 H6 H Uiso 0.439(6) -0.171(8) 0.502(7) 1.000 0.0500 H7 H Uiso 0.423(6) -0.040(7) 0.334(9) 1.000 0.0500 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' 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' N N 0.0061 0.0033 ' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Cu1 Cl1 91.99(5) 3_555 4_555 yes Cl1 Cu1 Cl2 91.95(6) 4_555 3_555 yes Cl1 Cu1 Cl2 89.72(6) 3_555 . yes Cl1 Cu1 Cl2 90.28(6) . . yes Cl1 Cu1 Cl1 91.99(5) . 2_544 yes Cl1 Cu1 Cl1 180.00 . 3_555 yes Cl1 Cu1 Cl2 89.72(6) . 3_555 yes Cl1 Cu1 Cl1 88.01(5) . 4_555 yes Cl1 Cu1 Cl2 91.95(6) 2_544 . yes Cl1 Cu1 Cl1 88.01(5) 2_544 3_555 yes Cl2 Cu1 Cl2 180.00 . 3_555 yes Cl1 Cu1 Cl2 88.06(6) 4_555 . yes Cl1 Cu1 Cl2 90.28(6) 3_555 3_555 yes Cl1 Cu1 Cl2 88.06(6) 2_544 3_555 yes Cl1 Cu1 Cl1 180.00 2_544 4_555 yes Cu1 Cl1 Cu1 167.33(6) . 2_554 yes C1 N1 H3 109(4) . . no H1 N1 H2 110(5) . . no C1 N1 H2 110(4) . . no H2 N1 H3 109(5) . . no C1 N1 H1 110(4) . . no H1 N1 H3 109(5) . . no N1 C1 C2 112.6(4) . . yes C1 C2 C2 110.6(4) . 3_656 no N1 C1 H5 108(4) . . no C2 C1 H4 109(4) . . no N1 C1 H4 109(4) . . no H4 C1 H5 109(5) . . no C2 C1 H5 109(4) . . no C1 C2 H6 113(3) . . no C1 C2 H7 110(3) . . no C2 C2 H6 110(4) 3_656 . no C2 C2 H7 109(4) 3_656 . no H6 C2 H7 104(4) . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Cl1 2.935(2) 4_555 yes Cu1 Cl2 2.3049(19) . yes Cu1 Cl1 2.935(2) 2_544 yes Cu1 Cl1 2.2823(17) . yes Cu1 Cl2 2.3049(19) 3_555 yes Cu1 Cl1 2.2823(17) 3_555 yes N1 C1 1.478(6) . yes N1 H2 1.01(8) . no N1 H3 1.00(7) . no N1 H1 0.99(6) . no C1 C2 1.517(7) . no C2 C2 1.502(8) 3_656 no C1 H4 1.00(7) . no C1 H5 1.01(7) . no C2 H7 1.00(7) . no C2 H6 0.98(6) . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1 Cl1 0.99(6) 2.28(6) 3.245(4) 163(5) 1_556 yes N1 H2 Cl2 1.01(8) 2.51(8) 3.472(5) 161(6) . yes N1 H2 Cl1 1.01(8) 2.76(7) 3.371(4) 120(5) 3_555 yes N1 H3 Cl2 1.00(7) 2.30(7) 3.240(5) 156(5) 4_545 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C2 -178.6(4) . 3_656 no C1 C2 C2 C1 180.0(5) 3_656 3_656 no _journal_paper_doi 10.1016/S0022-3697(96)00045-5