#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000432.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_4000432 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm0493997 _journal_year 2004 _chemical_formula_moiety 'C15 H19 N O Zn' _chemical_formula_sum 'C15 H19 N O Zn' _chemical_formula_weight 294.68 _chemical_name_common '(7) Zn(DMP)(Et)(py)2' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 94.259(18) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.628(9) _cell_length_b 11.750(12) _cell_length_c 14.070(14) _cell_measurement_reflns_used 857 _cell_measurement_temperature 168(2) _cell_measurement_theta_max 22.92 _cell_measurement_theta_min 2.26 _cell_volume 1422(3) _diffrn_ambient_temperature 168(2) _diffrn_detector_area_resol_mean ? _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 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0706 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6527 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 2.26 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 1.714 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.376 _exptl_crystal_density_meas 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rectangular _exptl_crystal_F_000 616 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 2505 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.182 _refine_ls_R_factor_all 0.1230 _refine_ls_R_factor_gt 0.0835 _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^)+(0.0615P)^2^+7.0152P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2025 _refine_ls_wR_factor_ref 0.2172 _reflns_number_gt 1736 _reflns_number_total 2505 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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 P21/n _cod_database_code 4000432 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.11049(14) 0.48440(8) 0.58875(7) 0.0569(4) Uani 1 1 d . . . N1 N 0.2717(8) 0.3668(6) 0.5369(5) 0.0516(18) Uani 1 1 d . . . O1 O 0.0865(7) 0.5853(4) 0.4742(4) 0.0490(15) Uani 1 1 d . . . C1 C 0.1278(9) 0.6932(6) 0.4528(5) 0.0409(18) Uani 1 1 d . . . C2 C 0.1932(9) 0.7137(7) 0.3655(6) 0.0429(19) Uani 1 1 d . . . C3 C 0.2308(10) 0.8249(8) 0.3430(7) 0.058(2) Uani 1 1 d . . . H3A H 0.2735 0.8402 0.2840 0.069 Uiso 1 1 calc R . . C4 C 0.2074(12) 0.9133(8) 0.4043(8) 0.064(3) Uani 1 1 d . . . H4A H 0.2346 0.9888 0.3880 0.077 Uiso 1 1 calc R . . C5 C 0.1455(10) 0.8920(7) 0.4877(7) 0.056(2) Uani 1 1 d . . . H5A H 0.1294 0.9540 0.5292 0.068 Uiso 1 1 calc R . . C6 C 0.1039(9) 0.7826(7) 0.5161(6) 0.0420(19) Uani 1 1 d . . . C7 C 0.2256(12) 0.6201(8) 0.2980(6) 0.066(3) Uani 1 1 d . . . H7A H 0.1931 0.5472 0.3240 0.099 Uiso 1 1 calc R . . H7B H 0.3372 0.6177 0.2892 0.099 Uiso 1 1 calc R . . H7C H 0.1679 0.6338 0.2364 0.099 Uiso 1 1 calc R . . C8 C 0.0325(13) 0.7636(8) 0.6077(7) 0.066(3) Uani 1 1 d . . . H8A H 0.0114 0.6823 0.6153 0.100 Uiso 1 1 calc R . . H8B H -0.0650 0.8064 0.6077 0.100 Uiso 1 1 calc R . . H8C H 0.1041 0.7897 0.6606 0.100 Uiso 1 1 calc R . . C9 C 0.2843(14) 0.2643(8) 0.5760(7) 0.070(3) Uani 1 1 d . . . H9A H 0.2256 0.2479 0.6289 0.084 Uiso 1 1 calc R . . C10 C 0.3782(12) 0.1806(9) 0.5436(7) 0.067(3) Uani 1 1 d . . . H10A H 0.3810 0.1072 0.5720 0.080 Uiso 1 1 calc R . . C11 C 0.4661(12) 0.2041(12) 0.4711(9) 0.091(4) Uani 1 1 d . . . H11A H 0.5353 0.1489 0.4489 0.109 Uiso 1 1 calc R . . C12 C 0.4532(14) 0.3080(13) 0.4308(10) 0.118(6) Uani 1 1 d . . . H12A H 0.5112 0.3256 0.3779 0.141 Uiso 1 1 calc R . . C13 C 0.3582(12) 0.3879(10) 0.4652(9) 0.083(4) Uani 1 1 d . . . H13A H 0.3538 0.4613 0.4368 0.099 Uiso 1 1 calc R . . C14 C 0.1616(13) 0.5032(9) 0.7270(6) 0.072(3) Uani 1 1 d . . . H14A H 0.0851 0.5556 0.7527 0.087 Uiso 1 1 calc R . . H14B H 0.1514 0.4285 0.7586 0.087 Uiso 1 1 calc R . . C15 C 0.3201(14) 0.5481(10) 0.7517(7) 0.079(3) Uani 1 1 d . . . H15A H 0.3374 0.5554 0.8210 0.118 Uiso 1 1 calc R . . H15B H 0.3307 0.6229 0.7221 0.118 Uiso 1 1 calc R . . H15C H 0.3970 0.4958 0.7282 0.118 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 0.0885(9) 0.0480(6) 0.0350(5) -0.0038(5) 0.0099(5) -0.0097(6) N1 0.056(5) 0.058(5) 0.041(4) 0.004(3) 0.001(3) -0.005(4) O1 0.076(4) 0.034(3) 0.039(3) -0.001(2) 0.015(3) -0.008(3) C1 0.040(5) 0.040(4) 0.044(4) 0.004(3) 0.010(4) 0.000(4) C2 0.038(5) 0.050(5) 0.041(4) 0.001(4) 0.005(4) 0.007(4) C3 0.047(5) 0.065(6) 0.062(6) 0.027(5) 0.016(4) 0.000(5) C4 0.071(7) 0.040(5) 0.079(7) 0.008(5) -0.007(5) 0.004(5) C5 0.053(6) 0.044(5) 0.072(6) -0.005(4) 0.001(5) 0.010(4) C6 0.038(5) 0.043(5) 0.046(5) -0.006(4) 0.011(4) 0.002(4) C7 0.088(8) 0.059(6) 0.054(6) 0.001(4) 0.027(5) 0.017(5) C8 0.087(7) 0.062(6) 0.054(6) -0.026(5) 0.028(5) -0.003(5) C9 0.108(9) 0.056(6) 0.048(6) 0.005(4) 0.023(6) 0.000(6) C10 0.080(7) 0.059(6) 0.061(6) 0.016(5) 0.006(5) 0.018(5) C11 0.052(7) 0.120(10) 0.102(9) 0.027(8) 0.014(6) 0.036(7) C12 0.069(8) 0.146(12) 0.146(13) 0.085(11) 0.059(8) 0.050(8) C13 0.052(6) 0.088(8) 0.111(9) 0.053(7) 0.022(6) 0.007(6) C14 0.091(8) 0.092(8) 0.034(4) -0.004(5) 0.006(5) -0.022(6) C15 0.103(9) 0.082(8) 0.054(6) 0.010(5) 0.017(6) 0.006(7)