#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000438.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_4000438 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_name_common '(10a) Zn(DMP)2(MeIm)2' _chemical_formula_moiety 'C24 H30 N4 O2 Zn' _chemical_formula_sum 'C24 H30 N4 O2 Zn' _chemical_formula_weight 471.89 _symmetry_cell_setting monoclinic _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 13.972(3) _cell_length_b 12.312(2) _cell_length_c 14.233(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.487(4) _cell_angle_gamma 90.00 _cell_volume 2347.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 168(2) _cell_measurement_reflns_used 777 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 21.74 _exptl_crystal_description roundish _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.335 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 992 _exptl_absorpt_coefficient_mu 1.073 _exptl_absorpt_correction_type NONE _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _diffrn_ambient_temperature 168(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5908 _diffrn_reflns_av_R_equivalents 0.0412 _diffrn_reflns_av_sigmaI/netI 0.0506 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 25.25 _reflns_number_total 2108 _reflns_number_gt 1726 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.6165P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2108 _refine_ls_number_parameters 144 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0636 _refine_ls_R_factor_gt 0.0456 _refine_ls_wR_factor_ref 0.0940 _refine_ls_wR_factor_gt 0.0882 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.087 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.5000 0.54579(4) 0.7500 0.03130(18) Uani 1 2 d S . . N1 N 0.56804(17) 0.64971(19) 0.85910(17) 0.0314(6) Uani 1 1 d . . . N2 N 0.60005(17) 0.74390(18) 0.99568(17) 0.0316(6) Uani 1 1 d . . . O1 O 0.40794(14) 0.46829(15) 0.80278(14) 0.0326(5) Uani 1 1 d . . . C1 C 0.5554(2) 0.6554(2) 0.9471(2) 0.0346(7) Uani 1 1 d . . . H1 H 0.5194 0.6036 0.9730 0.042 Uiso 1 1 calc R . . C2 C 0.6432(2) 0.7982(2) 0.9348(2) 0.0352(7) Uani 1 1 d . . . H2 H 0.6801 0.8640 0.9486 0.042 Uiso 1 1 calc R . . C3 C 0.6234(2) 0.7403(2) 0.8512(2) 0.0342(7) Uani 1 1 d . . . H3 H 0.6444 0.7589 0.7954 0.041 Uiso 1 1 calc R . . C4 C 0.5991(3) 0.7773(3) 1.0939(2) 0.0468(9) Uani 1 1 d . . . H4A H 0.5456 0.8303 1.0890 0.070 Uiso 1 1 calc R . . H4B H 0.6634 0.8103 1.1280 0.070 Uiso 1 1 calc R . . H4C H 0.5876 0.7137 1.1307 0.070 Uiso 1 1 calc R . . C5 C 0.3111(2) 0.4571(2) 0.75383(19) 0.0270(6) Uani 1 1 d . . . C6 C 0.2813(2) 0.3948(2) 0.6679(2) 0.0333(7) Uani 1 1 d . . . C7 C 0.1794(2) 0.3849(3) 0.6204(2) 0.0397(8) Uani 1 1 d . . . H7 H 0.1587 0.3440 0.5615 0.048 Uiso 1 1 calc R . . C8 C 0.1081(2) 0.4329(2) 0.6568(2) 0.0425(8) Uani 1 1 d . . . H8 H 0.0392 0.4254 0.6232 0.051 Uiso 1 1 calc R . . C9 C 0.1379(2) 0.4914(2) 0.7419(2) 0.0385(8) Uani 1 1 d . . . H9 H 0.0888 0.5237 0.7674 0.046 Uiso 1 1 calc R . . C10 C 0.2384(2) 0.5048(2) 0.7920(2) 0.0310(7) Uani 1 1 d . . . C11 C 0.3594(2) 0.3402(3) 0.6303(2) 0.0423(8) Uani 1 1 d . . . H11A H 0.4032 0.3953 0.6148 0.063 Uiso 1 1 calc R . . H11B H 0.3269 0.2987 0.5711 0.063 Uiso 1 1 calc R . . H11C H 0.3990 0.2910 0.6806 0.063 Uiso 1 1 calc R . . C12 C 0.2709(2) 0.5679(2) 0.8855(2) 0.0437(8) Uani 1 1 d . . . H12A H 0.2121 0.5920 0.9042 0.066 Uiso 1 1 calc R . . H12B H 0.3096 0.6313 0.8761 0.066 Uiso 1 1 calc R . . H12C H 0.3124 0.5217 0.9372 0.066 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 Zn1 0.0278(3) 0.0324(3) 0.0344(3) 0.000 0.0098(2) 0.000 N1 0.0264(13) 0.0329(13) 0.0338(14) 0.0042(11) 0.0066(11) -0.0007(11) N2 0.0316(14) 0.0301(13) 0.0319(14) 0.0006(11) 0.0071(11) 0.0006(11) O1 0.0265(11) 0.0401(12) 0.0314(11) -0.0003(9) 0.0085(9) -0.0017(9) C1 0.0338(17) 0.0292(16) 0.0429(19) 0.0039(14) 0.0143(14) -0.0009(13) C2 0.0320(17) 0.0308(16) 0.0383(18) 0.0026(14) 0.0028(14) -0.0075(14) C3 0.0284(17) 0.0386(17) 0.0350(17) 0.0086(14) 0.0078(13) -0.0040(14) C4 0.055(2) 0.049(2) 0.0380(19) -0.0035(16) 0.0147(16) 0.0000(17) C5 0.0286(15) 0.0266(14) 0.0273(15) 0.0054(13) 0.0106(12) -0.0004(13) C6 0.0378(18) 0.0321(16) 0.0300(17) 0.0034(13) 0.0094(14) -0.0061(14) C7 0.043(2) 0.0399(18) 0.0314(17) 0.0012(14) 0.0024(15) -0.0108(16) C8 0.0292(17) 0.048(2) 0.047(2) 0.0100(16) 0.0044(15) -0.0061(15) C9 0.0298(17) 0.0392(17) 0.049(2) 0.0081(15) 0.0146(15) 0.0063(14) C10 0.0329(17) 0.0279(15) 0.0338(17) 0.0049(13) 0.0122(14) -0.0001(13) C11 0.044(2) 0.050(2) 0.0357(18) -0.0095(16) 0.0171(15) -0.0014(16) C12 0.045(2) 0.0426(19) 0.048(2) -0.0085(15) 0.0212(16) 0.0011(15) _cod_database_code 4000438