#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000079.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_4000079 loop_ _publ_author_name 'Zaman, Md. Badruz' 'Smith, Mark D.' 'zur Loye, Hans-Conrad' _publ_section_title ; Organizing chain and square-grid architectures by employing coordination bonds between inorganic and organic components. New coordination polymers formed from Cd(II), Co(II) and Cu(II) nitrate salts and 1,4-bis(4-pyridyl)butadiyne ; _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'C15 H12 Cd Cl2 N4 O7' _chemical_formula_weight 543.59 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 91.797(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 28.135(3) _cell_length_b 8.4347(9) _cell_length_c 17.6423(19) _cell_measurement_reflns_used 3887 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.017 _cell_measurement_theta_min 2.310 _cell_volume 4184.6(8) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Bruker SMART APEX CCD diffractometer' _diffrn_measurement_method '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 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0571 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 9829 _diffrn_reflns_theta_max 25.08 _diffrn_reflns_theta_min 1.45 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 1.342 _exptl_absorpt_correction_T_max 0.8307 _exptl_absorpt_correction_T_min 0.7751 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS, Bruker, 1997)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.726 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 2144 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 270 _refine_ls_number_reflns 3706 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0563 _refine_ls_R_factor_gt 0.0396 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc [0.00000+1.00000exp(1.00(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0493P)^2^+0.0000sin\q/\l] where P = 0.33333Fo^2^ + 0.66667Fc^2^ ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0946 _refine_ls_wR_factor_ref 0.1004 _reflns_number_gt 2678 _reflns_number_total 3706 _reflns_threshold_expression >2sigma(I) _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 C2/c _cod_database_code 4000079 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' 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 Cd Cd 0.269593(12) 0.11563(4) 0.655889(19) 0.03978(14) Uani 1 1 d . . . C1 C 0.15895(19) 0.1611(7) 0.6214(3) 0.0595(15) Uani 1 1 d . . . H1 H 0.1631 0.2297 0.6624 0.071 Uiso 1 1 calc R . . C2 C 0.11695(19) 0.1698(7) 0.5800(3) 0.0641(16) Uani 1 1 d . . . H2 H 0.0939 0.2435 0.5924 0.077 Uiso 1 1 calc R . . C3 C 0.10927(19) 0.0677(7) 0.5194(3) 0.0529(14) Uani 1 1 d . . . C4 C 0.14473(19) -0.0412(7) 0.5048(3) 0.0556(14) Uani 1 1 d . . . H4 H 0.1408 -0.1141 0.4656 0.067 Uiso 1 1 calc R . . C5 C 0.18616(18) -0.0399(6) 0.5496(3) 0.0514(13) Uani 1 1 d . . . H5 H 0.2098 -0.1132 0.5393 0.062 Uiso 1 1 calc R . . C6 C 0.06818(19) 0.0800(7) 0.4718(3) 0.0634(16) Uani 1 1 d . . . C7 C 0.0328(2) 0.0970(7) 0.4325(3) 0.0669(17) Uani 1 1 d . . . C8 C -0.0068(2) 0.1225(7) 0.3877(3) 0.0669(16) Uani 1 1 d . . . C9 C -0.04237(19) 0.1481(7) 0.3495(3) 0.0606(15) Uani 1 1 d . . . C10 C 0.36053(19) 0.3276(7) 0.7037(3) 0.0563(15) Uani 1 1 d . . . H10 H 0.3518 0.3743 0.6575 0.068 Uiso 1 1 calc R . . C11 C 0.40175(19) 0.3777(7) 0.7392(3) 0.0614(16) Uani 1 1 d . . . H11 H 0.4204 0.4557 0.7178 0.074 Uiso 1 1 calc R . . C12 C 0.41492(17) 0.3080(7) 0.8086(3) 0.0518(14) Uani 1 1 d . . . C13 C 0.38527(18) 0.1944(7) 0.8373(3) 0.0606(15) Uani 1 1 d . . . H13 H 0.3928 0.1465 0.8836 0.073 Uiso 1 1 calc R . . C14 C 0.34454(18) 0.1520(6) 0.7974(3) 0.0539(14) Uani 1 1 d . . . H14 H 0.3250 0.0753 0.8178 0.065 Uiso 1 1 calc R . . N1 N 0.19383(14) 0.0621(5) 0.6071(2) 0.0465(10) Uani 1 1 d . . . N2 N 0.33180(14) 0.2157(5) 0.7309(2) 0.0430(10) Uani 1 1 d . . . N3 N 0.32737(19) 0.0276(6) 0.5272(3) 0.0614(13) Uani 1 1 d . . . O1 O 0.34749(18) 0.0325(7) 0.5892(3) 0.1116(18) Uani 1 1 d . . . O2 O 0.28538(16) 0.0790(5) 0.5243(2) 0.0704(12) Uani 1 1 d . . . O3 O 0.3454(2) -0.0229(7) 0.4710(3) 0.1128(19) Uani 1 1 d . . . N4 N 0.22365(14) 0.2508(5) 0.8158(2) 0.0430(10) Uani 1 1 d . . . O4 O 0.22640(12) 0.1217(4) 0.78018(19) 0.0479(8) Uani 1 1 d . . . O5 O 0.22355(16) 0.2529(5) 0.8853(2) 0.0724(12) Uani 1 1 d . . . O6 O 0.22123(14) 0.3771(4) 0.7784(2) 0.0576(10) Uani 1 1 d . . . O7 O 0.25934(18) 0.3698(5) 0.6157(3) 0.0651(13) Uani 1 1 d . . . H1W H 0.260(2) 0.443(8) 0.641(4) 0.09(3) Uiso 1 1 d . . . H2W H 0.249(2) 0.401(6) 0.579(3) 0.047(18) Uiso 1 1 d . . . C1S C 0.9534(5) 0.4600(11) 0.6591(8) 0.298(11) Uani 1 1 d D . . H1S1 H 0.9311 0.5347 0.6360 0.358 Uiso 1 1 calc R . . H1S2 H 0.9731 0.5160 0.6964 0.358 Uiso 1 1 calc R . . Cl1 Cl 0.9879(3) 0.3779(10) 0.5916(6) 0.513(7) Uani 1 1 d D . . Cl2 Cl 0.9232(3) 0.3078(8) 0.7018(5) 0.402(4) Uani 1 1 d D . . 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 Cd 0.0374(2) 0.0429(2) 0.0381(2) 0.00232(18) -0.01373(14) -0.00539(17) C1 0.045(3) 0.074(4) 0.058(4) -0.012(3) -0.009(3) 0.004(3) C2 0.039(3) 0.081(4) 0.072(4) -0.001(3) -0.010(3) 0.012(3) C3 0.042(3) 0.067(4) 0.049(3) 0.012(3) -0.014(3) -0.005(3) C4 0.048(3) 0.065(4) 0.052(3) -0.005(3) -0.021(3) -0.005(3) C5 0.040(3) 0.049(3) 0.064(4) -0.006(3) -0.018(3) 0.004(2) C6 0.039(3) 0.089(5) 0.061(4) 0.011(3) -0.012(3) -0.002(3) C7 0.044(3) 0.093(5) 0.062(4) 0.006(3) -0.013(3) 0.005(3) C8 0.046(3) 0.093(5) 0.061(4) 0.002(3) -0.014(3) 0.007(3) C9 0.043(3) 0.084(4) 0.054(3) 0.000(3) -0.013(3) 0.010(3) C10 0.053(3) 0.067(4) 0.048(3) 0.013(3) -0.019(3) -0.019(3) C11 0.050(3) 0.075(4) 0.058(3) 0.010(3) -0.017(3) -0.025(3) C12 0.036(3) 0.076(4) 0.043(3) -0.007(3) -0.013(2) -0.004(3) C13 0.045(3) 0.093(4) 0.043(3) 0.016(3) -0.016(3) -0.010(3) C14 0.046(3) 0.065(4) 0.049(3) 0.015(3) -0.016(2) -0.014(3) N1 0.036(2) 0.054(3) 0.049(3) -0.001(2) -0.0134(19) -0.002(2) N2 0.039(2) 0.049(3) 0.040(2) 0.003(2) -0.0112(18) -0.0059(19) N3 0.070(4) 0.066(3) 0.048(3) -0.004(3) 0.004(3) -0.001(3) O1 0.086(4) 0.177(6) 0.070(3) -0.013(3) -0.029(3) 0.000(4) O2 0.067(3) 0.082(3) 0.062(3) 0.009(2) 0.002(2) 0.019(2) O3 0.141(5) 0.124(4) 0.075(3) -0.017(3) 0.028(3) 0.046(4) N4 0.040(2) 0.041(3) 0.047(3) -0.002(2) -0.0039(19) -0.0014(19) O4 0.061(2) 0.0310(19) 0.051(2) -0.0065(17) -0.0022(17) -0.0016(16) O5 0.113(4) 0.062(3) 0.041(2) -0.004(2) -0.010(2) 0.000(2) O6 0.084(3) 0.033(2) 0.056(2) 0.0049(18) -0.003(2) -0.0029(18) O7 0.100(3) 0.041(3) 0.052(3) 0.002(2) -0.030(2) -0.003(2) C1S 0.245(19) 0.174(14) 0.48(3) 0.127(18) 0.116(19) 0.091(13) Cl1 0.363(10) 0.553(15) 0.625(16) -0.164(11) 0.080(11) 0.196(9) Cl2 0.494(12) 0.267(7) 0.447(10) 0.101(7) 0.060(9) 0.058(7)