data_4000082 _journal_name_full 'Chemistry of Materials' _journal_year 2001 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 ; _chemical_formula_moiety ; Co(C14H8N2)4/2 (NO3)2 CH2Cl2 ; _chemical_formula_sum 'C29 H18 Cl2 Co N6 O6' _chemical_formula_weight 676.32 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.0364(12) _cell_length_b 23.7595(19) _cell_length_c 8.9706(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2991.7(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9179 _cell_measurement_theta_min 2.828 _cell_measurement_theta_max 26.355 _exptl_crystal_description chunk _exptl_crystal_colour orange _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1372 _exptl_absorpt_coefficient_mu 0.805 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8438 _exptl_absorpt_correction_T_max 0.9828 _exptl_absorpt_process_details '(SADABS, Bruker, 1997)' _diffrn_ambient_temperature 173(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 'Bruker SMART APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_standards_decay_% none _diffrn_reflns_number 10029 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_sigmaI/netI 0.0266 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 26.37 _reflns_number_total 3072 _reflns_number_gt 2925 _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^)+(0.0607P)^2^+2.5714P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.003(18) _refine_ls_number_reflns 3072 _refine_ls_number_parameters 200 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0365 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0980 _refine_ls_wR_factor_gt 0.0974 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.000 _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 Co Co 0.5000 0.224992(16) 1.2500 0.01576(13) Uani 1 2 d S . . C1 C 0.5001(3) 0.12130(9) 1.0494(3) 0.0240(5) Uani 1 1 d . . . H1 H 0.4340 0.1227 1.0724 0.029 Uiso 1 1 calc R . . C2 C 0.5320(2) 0.07964(12) 0.9560(3) 0.0282(6) Uani 1 1 d . . . H2 H 0.4889 0.0527 0.9162 0.034 Uiso 1 1 calc R . . C3 C 0.6291(2) 0.07749(11) 0.9202(3) 0.0251(6) Uani 1 1 d . . . C4 C 0.6891(2) 0.11765(11) 0.9828(3) 0.0262(6) Uani 1 1 d . . . H4 H 0.7554 0.1174 0.9614 0.031 Uiso 1 1 calc R . . C5 C 0.65074(19) 0.15792(11) 1.0766(3) 0.0218(5) Uani 1 1 d . . . H5 H 0.6921 0.1851 1.1192 0.026 Uiso 1 1 calc R . . C6 C 0.6664(2) 0.03412(12) 0.8272(3) 0.0295(6) Uani 1 1 d . . . C7 C 0.69901(19) -0.00367(10) 0.7530(4) 0.0289(5) Uani 1 1 d . . . C8 C 0.7400(2) -0.04702(12) 0.6744(3) 0.0293(6) Uani 1 1 d . . . C9 C 0.7783(2) -0.08545(12) 0.6118(3) 0.0290(6) Uani 1 1 d . . . C10 C 0.8882(2) -0.16941(11) 0.3099(3) 0.0276(6) Uani 1 1 d . . . H10 H 0.8949 -0.1677 0.2046 0.033 Uiso 1 1 calc R . . C11 C 0.8384(2) -0.12713(12) 0.3805(3) 0.0303(6) Uani 1 1 d . . . H11 H 0.8121 -0.0968 0.3251 0.036 Uiso 1 1 calc R . . C12 C 0.8275(2) -0.12967(11) 0.5354(3) 0.0253(6) Uani 1 1 d . . . C13 C 0.8669(2) -0.17499(11) 0.6116(3) 0.0253(6) Uani 1 1 d . . . H13 H 0.8600 -0.1784 0.7165 0.030 Uiso 1 1 calc R . . C14 C 0.91640(19) -0.21494(11) 0.5307(3) 0.0221(5) Uani 1 1 d . . . H14 H 0.9440 -0.2456 0.5833 0.026 Uiso 1 1 calc R . . N1 N 0.55777(16) 0.16027(9) 1.1101(3) 0.0202(4) Uani 1 1 d . . . N2 N 0.92776(16) -0.21299(8) 0.3831(3) 0.0205(5) Uani 1 1 d . . . N3 N 0.36365(17) 0.24067(10) 0.9878(3) 0.0281(5) Uani 1 1 d . . . O1 O 0.37473(13) 0.22092(8) 1.1201(2) 0.0234(4) Uani 1 1 d . . . O2 O 0.36145(19) 0.29209(9) 0.9688(2) 0.0403(6) Uani 1 1 d . . . O3 O 0.3573(3) 0.20803(13) 0.8836(3) 0.0805(12) Uani 1 1 d . . . Cl1 Cl 0.44242(13) 0.43885(9) -0.0230(4) 0.1431(10) Uani 1 1 d . . . C1S C 0.477(2) 0.5000 0.0000 0.55(4) Uani 1 2 d S . . H1S1 H 0.5199 0.4954 0.0864 0.660 Uiso 0.50 1 calc PR . . H1S2 H 0.5199 0.5046 -0.0864 0.660 Uiso 0.50 1 calc PR . . 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 Co 0.0195(2) 0.0129(2) 0.0149(2) 0.000 0.0044(2) 0.000 C1 0.0220(11) 0.0218(11) 0.0281(12) -0.0037(9) 0.0003(14) -0.0008(14) C2 0.0308(14) 0.0206(13) 0.0332(15) -0.0062(12) 0.0028(11) -0.0038(10) C3 0.0339(15) 0.0188(12) 0.0227(14) -0.0021(10) 0.0079(11) 0.0047(11) C4 0.0257(14) 0.0247(13) 0.0283(15) -0.0032(11) 0.0060(11) 0.0043(11) C5 0.0225(12) 0.0204(12) 0.0225(13) -0.0025(10) 0.0021(10) -0.0012(10) C6 0.0361(16) 0.0215(13) 0.0308(15) -0.0030(12) 0.0066(13) 0.0018(12) C7 0.0360(13) 0.0221(11) 0.0286(13) 0.0004(16) 0.0076(16) 0.0036(10) C8 0.0359(16) 0.0241(14) 0.0279(15) -0.0053(12) 0.0082(13) 0.0018(12) C9 0.0362(15) 0.0249(13) 0.0259(14) -0.0023(12) 0.0038(12) 0.0054(12) C10 0.0409(17) 0.0238(13) 0.0181(12) -0.0008(11) 0.0037(11) 0.0083(12) C11 0.0424(17) 0.0233(13) 0.0252(15) 0.0014(12) 0.0016(13) 0.0123(12) C12 0.0265(14) 0.0235(13) 0.0259(14) -0.0056(11) 0.0033(11) 0.0029(11) C13 0.0339(15) 0.0261(13) 0.0160(13) -0.0035(11) 0.0050(11) 0.0017(11) C14 0.0256(13) 0.0200(13) 0.0206(13) 0.0009(10) 0.0033(10) 0.0021(10) N1 0.0243(11) 0.0162(10) 0.0202(11) -0.0007(9) 0.0044(9) -0.0008(8) N2 0.0261(11) 0.0156(10) 0.0199(11) -0.0005(9) 0.0063(9) 0.0036(8) N3 0.0244(12) 0.0365(14) 0.0234(13) -0.0003(10) -0.0016(10) -0.0006(10) O1 0.0222(9) 0.0269(9) 0.0211(9) 0.0035(8) 0.0003(7) 0.0004(8) O2 0.0582(15) 0.0345(12) 0.0282(12) 0.0063(10) -0.0015(11) 0.0164(11) O3 0.160(4) 0.0560(17) 0.0257(14) -0.0068(13) -0.0193(18) -0.031(2) Cl1 0.0735(10) 0.1066(13) 0.249(3) 0.0289(17) 0.0015(15) -0.0037(9) C1S 0.26(3) 0.067(8) 1.33(11) -0.06(3) 0.000 0.000