data_2203310
loop_
_publ_author_name
'Wang, Wei'
'Li, Jun'
'Du, GuiXiang'
'Zhang, Fengxing'
_publ_section_title
;
Dichloro(N,N'-bis(furaldehyde)ethylenediamine)zinc(II)
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m334
_journal_page_last             m335
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        '[Zn (C12 H12 N2 O2) Cl2]'
_chemical_formula_moiety       'C12 H12 Cl2 N2 O2 Zn'
_chemical_formula_sum          'C12 H12 Cl2 N2 O2 Zn'
_chemical_formula_weight       352.51
_chemical_melting_point        'not measured'
_chemical_name_common
;
?
;
_chemical_name_systematic
;
'Dichloro(N,N'-bis(furaldehyde)ethylenediamine)zinc(II)
;
_symmetry_cell_setting         Monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 21/n'
_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               94.121(18)
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 8.780(11)
_cell_length_b                 14.461(18)
_cell_length_c                 11.495(15)
_cell_measurement_reflns_used  3019
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    25.845
_cell_measurement_theta_min    2.719
_cell_volume                   1456(3)
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_data_reduction      SAINT
_computing_molecular_graphics  'SHELXTL (Sheldrick, 1999)'
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL97 '
_computing_structure_solution  'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker SMART CCD diffractometer'
_diffrn_measurement_method     '\w 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 0.0392
_diffrn_reflns_av_sigmaI/netI  0.0357
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_l_max     13
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_number          7218
_diffrn_reflns_theta_full      25.02
_diffrn_reflns_theta_max       25.02
_diffrn_reflns_theta_min       2.27
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  2.051
_exptl_absorpt_correction_T_max 0.567
_exptl_absorpt_correction_T_min 0.460
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.608
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     block
_exptl_crystal_F_000           712
_exptl_crystal_size_max        0.38
_exptl_crystal_size_mid        0.31
_exptl_crystal_size_min        0.25
_refine_diff_density_max       0.294
_refine_diff_density_min       -0.342
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 0.980
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   172
_refine_ls_number_reflns       2562
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    0.980
_refine_ls_R_factor_all        0.0471
_refine_ls_R_factor_gt         0.0317
_refine_ls_shift/su_max        0.021
_refine_ls_shift/su_mean       0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0794
_refine_ls_wR_factor_ref       0.0857
_reflns_number_gt              1946
_reflns_number_total           2562
_reflns_threshold_expression   I>2\s(I)
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn 0.05715(3) 0.64617(2) 0.82426(3) 0.05069(15) Uani d . 1 . . Zn
Cl1 -0.18762(9) 0.62945(6) 0.85524(9) 0.0717(3) Uani d . 1 . . Cl
Cl2 0.10692(9) 0.70519(6) 0.65351(7) 0.0640(2) Uani d . 1 . . Cl
N1 0.2002(3) 0.54130(17) 0.8836(2) 0.0539(6) Uani d . 1 . . N
N2 0.1716(2) 0.71715(17) 0.9639(2) 0.0516(6) Uani d . 1 . . N
O1 0.0075(2) 0.47295(14) 0.7034(2) 0.0646(6) Uani d . 1 . . O
O2 0.1849(2) 0.96015(15) 0.9317(2) 0.0654(6) Uani d . 1 . . O
C1 -0.0782(4) 0.4184(3) 0.6291(3) 0.0742(10) Uani d . 1 . . C
H1 -0.1460 0.4400 0.5694 0.089 Uiso calc R 1 . . H
C2 -0.0529(4) 0.3304(3) 0.6527(3) 0.0732(10) Uani d . 1 . . C
H2 -0.0986 0.2801 0.6138 0.088 Uiso calc R 1 . . H
C3 0.0557(4) 0.3271(2) 0.7474(3) 0.0669(9) Uani d . 1 . . C
H3 0.0967 0.2742 0.7834 0.080 Uiso calc R 1 . . H
C4 0.0896(3) 0.4147(2) 0.7764(3) 0.0526(7) Uani d . 1 . . C
C5 0.1940(3) 0.4545(2) 0.8618(3) 0.0568(8) Uani d . 1 . . C
H5 0.2616 0.4156 0.9042 0.068 Uiso calc R 1 . . H
C6 0.3189(3) 0.5757(2) 0.9689(3) 0.0649(9) Uani d . 1 . . C
H6A 0.4033 0.6008 0.9289 0.078 Uiso calc R 1 . . H
H6B 0.3573 0.5254 1.0186 0.078 Uiso calc R 1 . . H
C7 0.2523(4) 0.6491(2) 1.0410(3) 0.0627(8) Uani d . 1 . . C
H7A 0.1817 0.6216 1.0922 0.075 Uiso calc R 1 . . H
H7B 0.3329 0.6795 1.0889 0.075 Uiso calc R 1 . . H
C8 0.1965(3) 0.8029(2) 0.9828(3) 0.0547(8) Uani d . 1 . . C
H8 0.2692 0.8192 1.0420 0.066 Uiso calc R 1 . . H
C9 0.1192(3) 0.8752(2) 0.9182(3) 0.0517(7) Uani d . 1 . . C
C10 -0.0109(4) 0.8817(2) 0.8487(3) 0.0588(8) Uani d . 1 . . C
H10 -0.0776 0.8338 0.8272 0.071 Uiso calc R 1 . . H
C11 -0.0262(4) 0.9745(2) 0.8154(3) 0.0668(9) Uani d . 1 . . C
H11 -0.1041 1.0002 0.7666 0.080 Uiso calc R 1 . . H
C12 0.0930(4) 1.0186(2) 0.8673(3) 0.0713(10) Uani d . 1 . . C
H12 0.1109 1.0817 0.8602 0.086 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn 0.0432(2) 0.0561(2) 0.0511(2) 0.00204(15) -0.00814(15) -0.00090(16)
Cl1 0.0458(4) 0.0759(6) 0.0932(7) -0.0033(4) 0.0032(4) -0.0076(5)
Cl2 0.0708(5) 0.0686(5) 0.0516(4) 0.0011(4) -0.0029(4) 0.0022(4)
N1 0.0444(13) 0.0619(16) 0.0542(16) 0.0057(12) -0.0045(11) 0.0018(12)
N2 0.0401(13) 0.0644(16) 0.0491(14) -0.0007(12) -0.0057(10) -0.0056(13)
O1 0.0625(13) 0.0572(13) 0.0720(15) 0.0092(11) -0.0099(11) 0.0004(11)
O2 0.0594(13) 0.0639(14) 0.0732(16) -0.0119(11) 0.0066(11) -0.0126(12)
C1 0.062(2) 0.085(3) 0.073(2) 0.0037(19) -0.0140(17) -0.004(2)
C2 0.069(2) 0.068(2) 0.082(3) -0.0076(18) 0.003(2) -0.0159(19)
C3 0.069(2) 0.053(2) 0.080(3) 0.0118(17) 0.0102(19) 0.0032(18)
C4 0.0450(16) 0.0569(19) 0.0561(18) 0.0109(14) 0.0043(14) 0.0048(15)
C5 0.0493(17) 0.062(2) 0.059(2) 0.0126(15) 0.0042(15) 0.0074(16)
C6 0.0471(17) 0.075(2) 0.069(2) 0.0034(16) -0.0151(15) 0.0051(18)
C7 0.0580(18) 0.075(2) 0.0524(19) -0.0028(16) -0.0116(15) 0.0029(16)
C8 0.0410(15) 0.074(2) 0.0481(17) -0.0047(15) -0.0014(13) -0.0128(16)
C9 0.0435(16) 0.0584(18) 0.0535(18) -0.0058(14) 0.0063(14) -0.0167(15)
C10 0.0499(17) 0.0601(19) 0.066(2) 0.0004(15) -0.0004(15) -0.0088(16)
C11 0.062(2) 0.072(2) 0.066(2) 0.0099(18) 0.0032(17) -0.0005(17)
C12 0.083(2) 0.057(2) 0.077(2) -0.0013(19) 0.024(2) -0.0054(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn N2 . . 81.92(12) yes
N1 Zn Cl2 . . 115.11(9) yes
N2 Zn Cl2 . . 112.07(11) yes
N1 Zn Cl1 . . 116.28(9) yes
N2 Zn Cl1 . . 110.27(9) yes
Cl2 Zn Cl1 . . 116.11(4) yes
N1 Zn O1 . . 65.54(11) no
N2 Zn O1 . . 147.22(8) no
Cl2 Zn O1 . . 86.59(9) yes
Cl1 Zn O1 . . 82.41(5) yes
C5 N1 C6 . . 118.8(3) no
C5 N1 Zn . . 130.0(2) no
C6 N1 Zn . . 111.1(2) no
C8 N2 C7 . . 118.6(3) no
C8 N2 Zn . . 132.2(2) no
C7 N2 Zn . . 108.4(2) no
C1 O1 C4 . . 105.9(3) no
C1 O1 Zn . . 150.5(2) no
C4 O1 Zn . . 100.75(19) no
C12 O2 C9 . . 105.7(3) no
C2 C1 O1 . . 110.8(3) no
C2 C1 H1 . . 124.6 no
O1 C1 H1 . . 124.6 no
C1 C2 C3 . . 106.9(3) no
C1 C2 H2 . . 126.6 no
C3 C2 H2 . . 126.6 no
C4 C3 C2 . . 106.8(3) no
C4 C3 H3 . . 126.6 no
C2 C3 H3 . . 126.6 no
C3 C4 O1 . . 109.6(3) no
C3 C4 C5 . . 132.7(3) no
O1 C4 C5 . . 117.6(3) no
N1 C5 C4 . . 123.4(3) no
N1 C5 H5 . . 118.3 no
C4 C5 H5 . . 118.3 no
N1 C6 C7 . . 108.9(2) no
N1 C6 H6A . . 109.9 no
C7 C6 H6A . . 109.9 no
N1 C6 H6B . . 109.9 no
C7 C6 H6B . . 109.9 no
H6A C6 H6B . . 108.3 no
N2 C7 C6 . . 109.4(3) no
N2 C7 H7A . . 109.8 no
C6 C7 H7A . . 109.8 no
N2 C7 H7B . . 109.8 no
C6 C7 H7B . . 109.8 no
H7A C7 H7B . . 108.2 no
N2 C8 C9 . . 123.7(3) no
N2 C8 H8 . . 118.1 no
C9 C8 H8 . . 118.1 no
C10 C9 O2 . . 109.8(3) no
C10 C9 C8 . . 135.3(3) no
O2 C9 C8 . . 114.8(3) no
C9 C10 C11 . . 106.9(3) no
C9 C10 H10 . . 126.6 no
C11 C10 H10 . . 126.6 no
C12 C11 C10 . . 106.3(3) no
C12 C11 H11 . . 126.9 no
C10 C11 H11 . . 126.9 no
C11 C12 O2 . . 111.4(3) no
C11 C12 H12 . . 124.3 no
O2 C12 H12 . . 124.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn N1 . 2.054(3) yes
Zn N2 . 2.100(3) yes
Zn Cl2 . 2.212(2) yes
Zn Cl1 . 2.217(3) yes
Zn O1 . 2.882(4) yes
N1 C5 . 1.280(4) no
N1 C6 . 1.466(4) no
N2 C8 . 1.275(4) no
N2 C7 . 1.472(4) no
O1 C1 . 1.352(4) no
O1 C4 . 1.358(3) no
O2 C12 . 1.352(4) no
O2 C9 . 1.362(4) no
C1 C2 . 1.317(5) no
C1 H1 . 0.9300 no
C2 C3 . 1.395(5) no
C2 H2 . 0.9300 no
C3 C4 . 1.338(4) no
C3 H3 . 0.9300 no
C4 C5 . 1.417(4) no
C5 H5 . 0.9300 no
C6 C7 . 1.492(5) no
C6 H6A . 0.9700 no
C6 H6B . 0.9700 no
C7 H7A . 0.9700 no
C7 H7B . 0.9700 no
C8 C9 . 1.426(4) no
C8 H8 . 0.9300 no
C9 C10 . 1.349(4) no
C10 C11 . 1.399(5) no
C10 H10 . 0.9300 no
C11 C12 . 1.330(5) no
C11 H11 . 0.9300 no
C12 H12 . 0.9300 no