#------------------------------------------------------------------------------ #$Date: 2016-03-26 02:00:26 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180118 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/10/16/7101615.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_7101615 loop_ _publ_author_name 'Chen, Chun-Long' 'Beatty, Alicia M' _publ_section_title ; From crystal engineering to cluster engineering: How to transform cadmium chloride from 2-D to 0-D. ; _journal_issue 1 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 76 _journal_page_last 78 _journal_paper_doi 10.1039/b613761j _journal_year 2007 _chemical_formula_sum 'C14 H16 Cd Cl4 N2' _chemical_formula_weight 466.49 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _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 97.423(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 17.079(3) _cell_length_b 7.3585(15) _cell_length_c 7.2742(14) _cell_measurement_reflns_used 2286 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 24.854 _cell_measurement_theta_min 3.609 _cell_volume 906.5(3) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker,1998)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_molecular_graphics 'SHELXTL (Bruker, 1998)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 300(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _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 0.0342 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _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 6414 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 1.20 _exptl_absorpt_coefficient_mu 1.788 _exptl_absorpt_correction_T_max 0.9319 _exptl_absorpt_correction_T_min 0.7163 _exptl_absorpt_correction_type none _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 460 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.942 _refine_diff_density_min -0.683 _refine_diff_density_rms 0.245 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.195 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 1609 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.195 _refine_ls_R_factor_all 0.0449 _refine_ls_R_factor_gt 0.0296 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0805 _refine_ls_wR_factor_ref 0.1047 _reflns_number_gt 1339 _reflns_number_total 1609 _reflns_threshold_expression >2sigma(I) _cod_data_source_file b613761j.txt _cod_data_source_block complex2 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P2(1)/c _cod_database_code 7101615 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Cd1 Cd 0.5000 0.0000 0.0000 0.02713(19) Uani 1 2 d S Cl1 Cl 0.35177(7) 0.05057(18) -0.02820(18) 0.0410(3) Uani 1 1 d . Cl2 Cl 0.52212(7) 0.29778(16) -0.19450(15) 0.0374(3) Uani 1 1 d . N1 N 0.6482(3) 0.5271(5) 0.0886(7) 0.0433(11) Uani 1 1 d . H1A H 0.6191 0.4511 0.0128 0.065 Uiso 1 1 calc R H1B H 0.6336 0.6410 0.0607 0.065 Uiso 1 1 calc R H1C H 0.6411 0.5033 0.2052 0.065 Uiso 1 1 calc R C1 C 0.7314(3) 0.5039(6) 0.0673(7) 0.0360(11) Uani 1 1 d . C2 C 0.7526(3) 0.3828(7) -0.0595(7) 0.0461(13) Uani 1 1 d . H2B H 0.7144 0.3106 -0.1269 0.055 Uiso 1 1 calc R C3 C 0.8303(3) 0.3676(9) -0.0876(8) 0.0569(15) Uani 1 1 d . H3A H 0.8442 0.2854 -0.1749 0.068 Uiso 1 1 calc R C4 C 0.8877(4) 0.4720(8) 0.0111(10) 0.0557(16) Uani 1 1 d . C5 C 0.8646(3) 0.5944(9) 0.1430(8) 0.0587(15) Uani 1 1 d . H5A H 0.9025 0.6665 0.2116 0.070 Uiso 1 1 calc R C6 C 0.7865(3) 0.6087(8) 0.1715(7) 0.0498(13) Uani 1 1 d . H6A H 0.7715 0.6883 0.2600 0.060 Uiso 1 1 calc R C7 C 0.9704(4) 0.4540(11) -0.0316(11) 0.0705(19) Uani 1 1 d . H7A H 0.9792 0.3633 -0.1156 0.085 Uiso 1 1 calc R 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 Cd1 0.0273(3) 0.0274(3) 0.0275(3) -0.00040(17) 0.00668(19) 0.00049(17) Cl1 0.0293(6) 0.0443(7) 0.0491(7) 0.0010(5) 0.0046(5) 0.0025(5) Cl2 0.0427(7) 0.0352(6) 0.0345(6) 0.0102(5) 0.0060(5) -0.0019(5) N1 0.029(2) 0.041(2) 0.061(3) 0.0031(19) 0.009(2) 0.0041(17) C1 0.027(2) 0.041(3) 0.041(3) 0.008(2) 0.009(2) 0.002(2) C2 0.037(3) 0.050(3) 0.052(3) -0.008(3) 0.010(2) 0.000(2) C3 0.046(3) 0.064(4) 0.065(4) -0.012(3) 0.024(3) -0.001(3) C4 0.042(3) 0.057(4) 0.071(4) 0.009(3) 0.018(3) 0.009(3) C5 0.035(3) 0.061(4) 0.079(4) -0.008(3) 0.003(3) -0.008(3) C6 0.035(3) 0.058(4) 0.057(3) -0.013(3) 0.007(2) 0.000(3) C7 0.050(4) 0.074(5) 0.091(5) -0.011(4) 0.022(4) -0.005(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' N N 0.0061 0.0033 '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' Cd Cd -0.8075 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Cl1 Cd1 Cl1 180.00(6) 3_655 . Cl1 Cd1 Cl2 88.97(4) 3_655 4_566 Cl1 Cd1 Cl2 91.03(4) . 4_566 Cl1 Cd1 Cl2 91.03(4) 3_655 2_644 Cl1 Cd1 Cl2 88.97(4) . 2_644 Cl2 Cd1 Cl2 180.00(5) 4_566 2_644 Cl1 Cd1 Cl2 87.43(4) 3_655 . Cl1 Cd1 Cl2 92.57(4) . . Cl2 Cd1 Cl2 88.221(18) 4_566 . Cl2 Cd1 Cl2 91.779(18) 2_644 . Cl1 Cd1 Cl2 92.57(4) 3_655 3_655 Cl1 Cd1 Cl2 87.43(4) . 3_655 Cl2 Cd1 Cl2 91.779(18) 4_566 3_655 Cl2 Cd1 Cl2 88.221(18) 2_644 3_655 Cl2 Cd1 Cl2 180.00(6) . 3_655 Cd1 Cl2 Cd1 152.86(5) 2_654 . C1 N1 H1A 109.5 . . C1 N1 H1B 109.5 . . H1A N1 H1B 109.5 . . C1 N1 H1C 109.5 . . H1A N1 H1C 109.5 . . H1B N1 H1C 109.5 . . C2 C1 C6 121.3(5) . . C2 C1 N1 119.7(5) . . C6 C1 N1 119.0(4) . . C1 C2 C3 120.0(5) . . C1 C2 H2B 120.0 . . C3 C2 H2B 120.0 . . C2 C3 C4 121.0(5) . . C2 C3 H3A 119.5 . . C4 C3 H3A 119.5 . . C3 C4 C5 118.0(5) . . C3 C4 C7 118.2(6) . . C5 C4 C7 123.7(6) . . C6 C5 C4 120.8(5) . . C6 C5 H5A 119.6 . . C4 C5 H5A 119.6 . . C1 C6 C5 118.8(5) . . C1 C6 H6A 120.6 . . C5 C6 H6A 120.6 . . C7 C7 C4 128.0(10) 3_765 . C7 C7 H7A 116.0 3_765 . C4 C7 H7A 116.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd1 Cl1 2.5408(13) 3_655 Cd1 Cl1 2.5408(13) . Cd1 Cl2 2.6605(11) 4_566 Cd1 Cl2 2.6605(11) 2_644 Cd1 Cl2 2.6616(11) . Cd1 Cl2 2.6616(11) 3_655 Cl2 Cd1 2.6605(11) 2_654 N1 C1 1.459(7) . N1 H1A 0.8900 . N1 H1B 0.8900 . N1 H1C 0.8900 . C1 C2 1.364(7) . C1 C6 1.367(7) . C2 C3 1.372(7) . C2 H2B 0.9300 . C3 C4 1.374(9) . C3 H3A 0.9300 . C4 C5 1.409(9) . C4 C7 1.491(10) . C5 C6 1.381(7) . C5 H5A 0.9300 . C6 H6A 0.9300 . C7 C7 1.253(14) 3_765 C7 H7A 0.9300 . 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 N1 H1A Cl2 0.89 2.38 3.252(5) 168.1 . N1 H1B Cl1 0.89 2.30 3.139(4) 157.3 3_665 N1 H1C Cl1 0.89 2.36 3.203(5) 157.4 2_655