#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202884.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_7202884
loop_
_publ_author_name
'Cao, Xin-Yi'
'Zhang, Jian'
'Li, Zhao-Ji'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 Scorpion-shaped carboxylate ligand tailored molecular square, bilayer,
 self-threading and (3,6)-connected nets
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              806
_journal_paper_doi               10.1039/b704294a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C20 H18.66 N2 O10.33 Zn2'
_chemical_formula_weight         583.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.619(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.017(2)
_cell_length_b                   12.4950(14)
_cell_length_c                   14.208(2)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     2189.9(5)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16725
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1181
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_gt           0.0513
_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 w=1/[σ²(Fo²)+(0.0751P)²+2.5099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4252
_reflns_number_total             5025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704294a.txt
_cod_data_source_block           complex_2
_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_cell_volume        2190.0(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202884
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0635
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.12364(3) 0.78243(3) 0.17292(3) 0.03223(14) Uani 1 1 d . . .
Zn2 Zn 0.32475(4) 0.92249(3) 0.32436(4) 0.03627(15) Uani 1 1 d . . .
O1 O 0.4188(2) 0.7948(2) 0.3512(2) 0.0428(7) Uani 1 1 d . . .
O1W O 0.3337(3) 0.9290(3) 0.4795(3) 0.0476(8) Uani 1 1 d . . .
H1WA H 0.3784 0.9742 0.5083 0.071 Uiso 1 1 calc R . .
H1WB H 0.284(3) 0.931(3) 0.476(3) 0.008(10) Uiso 1 1 d . . .
O2 O 0.5297(2) 0.9315(2) 0.3959(2) 0.0405(7) Uani 1 1 d . . .
O2W O 0.1739(2) 0.8757(2) 0.2842(2) 0.0382(6) Uani 1 1 d . . .
H8OA H 0.143(5) 0.865(4) 0.326(4) 0.057 Uiso 1 1 d . . .
O3W O 0.1145(3) 0.9388(4) 0.4666(3) 0.0642(10) Uani 1 1 d . . .
H2WB H 0.105(6) 0.857(6) 0.462(5) 0.096 Uiso 1 1 d . . .
H2WA H 0.088(6) 1.001(6) 0.473(5) 0.096 Uiso 1 1 d . . .
O3 O 0.9695(2) 0.6919(3) 0.6149(2) 0.0467(7) Uani 1 1 d . . .
O4 O 0.9350(2) 0.8377(2) 0.5216(2) 0.0483(7) Uani 1 1 d . . .
O4W O -0.0083(12) 1.0667(15) 0.0822(12) 0.121(7) Uani 0.33 1 d P . .
O5 O 0.8166(3) 0.3134(3) 0.4337(3) 0.0591(9) Uani 1 1 d . . .
O6 O 0.6780(3) 0.4064(3) 0.3351(2) 0.0605(9) Uani 1 1 d . . .
O7 O 0.6227(2) 0.4729(2) 0.4918(2) 0.0434(7) Uani 1 1 d . . .
N1 N 0.1729(3) 1.6291(2) 0.2096(2) 0.0352(7) Uani 1 1 d . . .
N2 N 0.3136(3) 1.0841(2) 0.2992(2) 0.0348(7) Uani 1 1 d . . .
C1 C 0.6028(3) 0.7547(3) 0.4326(3) 0.0291(7) Uani 1 1 d . . .
C2 C 0.7102(3) 0.7886(3) 0.4673(2) 0.0267(7) Uani 1 1 d . . .
H2A H 0.7272 0.8602 0.4623 0.032 Uiso 1 1 calc R . .
C3 C 0.7917(3) 0.7154(3) 0.5094(3) 0.0268(7) Uani 1 1 d . . .
C4 C 0.7662(3) 0.6076(3) 0.5162(3) 0.0323(8) Uani 1 1 d . . .
H4A H 0.8211 0.5581 0.5433 0.039 Uiso 1 1 calc R . .
C5 C 0.6584(3) 0.5748(3) 0.4823(3) 0.0323(8) Uani 1 1 d . . .
C6 C 0.5776(3) 0.6483(3) 0.4391(3) 0.0321(8) Uani 1 1 d . . .
H6A H 0.5059 0.6258 0.4144 0.039 Uiso 1 1 calc R . .
C7 C 0.5127(3) 0.8328(3) 0.3904(3) 0.0309(8) Uani 1 1 d . . .
C8 C 0.9069(3) 0.7530(3) 0.5503(3) 0.0326(8) Uani 1 1 d . . .
C9 C 0.6978(3) 0.3885(3) 0.5075(3) 0.0387(9) Uani 1 1 d . . .
H9A H 0.6654 0.3236 0.5228 0.046 Uiso 1 1 calc R . .
H9B H 0.7609 0.4052 0.5640 0.046 Uiso 1 1 calc R . .
C10 C 0.7334(4) 0.3694(3) 0.4159(3) 0.0420(9) Uani 1 1 d . . .
C11 C 0.1034(3) 1.5548(3) 0.2183(3) 0.0394(9) Uani 1 1 d . . .
H11A H 0.0327 1.5752 0.2116 0.047 Uiso 1 1 calc R . .
C12 C 0.1320(4) 1.4482(3) 0.2371(3) 0.0411(9) Uani 1 1 d . . .
H12A H 0.0814 1.3985 0.2435 0.049 Uiso 1 1 calc R . .
C13 C 0.2361(3) 1.4166(3) 0.2463(3) 0.0329(8) Uani 1 1 d . . .
C14 C 0.3096(3) 1.4946(3) 0.2399(3) 0.0377(9) Uani 1 1 d . . .
H14A H 0.3812 1.4765 0.2481 0.045 Uiso 1 1 calc R . .
C15 C 0.2754(3) 1.5986(3) 0.2213(3) 0.0371(8) Uani 1 1 d . . .
H15A H 0.3251 1.6501 0.2167 0.045 Uiso 1 1 calc R . .
C16 C 0.2662(3) 1.3016(3) 0.2645(3) 0.0334(8) Uani 1 1 d . . .
C17 C 0.1874(4) 1.2239(3) 0.2277(3) 0.0420(10) Uani 1 1 d . . .
H17A H 0.1172 1.2437 0.1910 0.050 Uiso 1 1 calc R . .
C18 C 0.2138(4) 1.1171(3) 0.2459(3) 0.0438(10) Uani 1 1 d . . .
H18A H 0.1602 1.0660 0.2202 0.053 Uiso 1 1 calc R . .
C19 C 0.3903(3) 1.1584(3) 0.3326(3) 0.0370(9) Uani 1 1 d . . .
H19A H 0.4601 1.1366 0.3686 0.044 Uiso 1 1 calc R . .
C20 C 0.3700(3) 1.2674(3) 0.3156(3) 0.0369(9) Uani 1 1 d . . .
H20A H 0.4259 1.3167 0.3384 0.044 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W Zn1 O3 106.63(12) . 4_475 ?
O2W Zn1 O5 114.02(14) . 2_655 ?
O3 Zn1 O5 104.66(15) 4_475 2_655 ?
O2W Zn1 N1 111.54(13) . 1_545 ?
O3 Zn1 N1 117.65(14) 4_475 1_545 ?
O5 Zn1 N1 102.36(15) 2_655 1_545 ?
O2W Zn2 O1 108.57(12) . . ?
O2W Zn2 N2 103.63(13) . . ?
O1 Zn2 N2 146.77(13) . . ?
O2W Zn2 O1W 91.80(13) . . ?
O1 Zn2 O1W 90.31(13) . . ?
N2 Zn2 O1W 96.78(13) . . ?
O2W Zn2 O6 89.30(13) . 2_655 ?
O1 Zn2 O6 86.11(14) . 2_655 ?
N2 Zn2 O6 86.27(13) . 2_655 ?
O1W Zn2 O6 176.42(14) . 2_655 ?
O2W Zn2 C7 136.47(13) . . ?
O1 Zn2 C7 28.43(12) . . ?
N2 Zn2 C7 119.87(13) . . ?
O1W Zn2 C7 84.82(13) . . ?
O6 Zn2 C7 92.04(13) 2_655 . ?
C7 O1 Zn2 103.6(2) . . ?
Zn2 O1W H1WA 109.5 . . ?
Zn2 O1W H1WB 102(4) . . ?
H1WA O1W H1WB 123.3 . . ?
Zn1 O2W Zn2 118.24(15) . . ?
Zn1 O2W H8OA 112(4) . . ?
Zn2 O2W H8OA 120(4) . . ?
H2WB O3W H2WA 148(7) . . ?
C8 O3 Zn1 123.1(3) . 4_676 ?
C10 O5 Zn1 119.4(3) . 2_645 ?
C10 O6 Zn2 141.4(3) . 2_645 ?
C5 O7 C9 118.0(3) . . ?
C11 N1 C15 117.9(3) . . ?
C11 N1 Zn1 120.9(3) . 1_565 ?
C15 N1 Zn1 121.2(3) . 1_565 ?
C19 N2 C18 117.8(3) . . ?
C19 N2 Zn2 128.3(3) . . ?
C18 N2 Zn2 113.8(3) . . ?
C6 C1 C2 120.2(3) . . ?
C6 C1 C7 118.8(3) . . ?
C2 C1 C7 121.0(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 C8 119.6(3) . . ?
C4 C3 C8 120.3(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
O7 C5 C6 115.1(3) . . ?
O7 C5 C4 125.0(3) . . ?
C6 C5 C4 119.8(3) . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
O2 C7 O1 121.7(3) . . ?
O2 C7 C1 121.2(3) . . ?
O1 C7 C1 117.2(3) . . ?
O2 C7 Zn2 73.9(2) . . ?
O1 C7 Zn2 47.99(18) . . ?
C1 C7 Zn2 163.8(3) . . ?
O4 C8 O3 124.5(4) . . ?
O4 C8 C3 120.5(3) . . ?
O3 C8 C3 115.0(3) . . ?
O7 C9 C10 111.4(3) . . ?
O7 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
O7 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O6 C10 O5 127.7(4) . . ?
O6 C10 C9 119.1(4) . . ?
O5 C10 C9 113.2(4) . . ?
N1 C11 C12 122.7(4) . . ?
N1 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 118.0(3) . . ?
C12 C13 C16 119.3(4) . . ?
C14 C13 C16 122.7(4) . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N1 C15 C14 122.7(4) . . ?
N1 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C20 C16 C17 117.6(3) . . ?
C20 C16 C13 123.2(4) . . ?
C17 C16 C13 119.2(4) . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
N2 C18 C17 122.7(4) . . ?
N2 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
N2 C19 C20 122.6(4) . . ?
N2 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C16 C20 C19 119.6(4) . . ?
C16 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2W 1.904(3) . ?
Zn1 O3 1.937(3) 4_475 ?
Zn1 O5 1.950(3) 2_655 ?
Zn1 N1 2.034(3) 1_545 ?
Zn2 O2W 1.952(3) . ?
Zn2 O1 1.972(3) . ?
Zn2 N2 2.048(3) . ?
Zn2 O1W 2.171(4) . ?
Zn2 O6 2.264(3) 2_655 ?
Zn2 C7 2.580(4) . ?
O1 C7 1.264(5) . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.63(4) . ?
O2 C7 1.251(5) . ?
O2W H8OA 0.83(5) . ?
O3W H2WB 1.03(7) . ?
O3W H2WA 0.86(7) . ?
O3 C8 1.270(5) . ?
O3 Zn1 1.937(3) 4_676 ?
O4 C8 1.230(5) . ?
O5 C10 1.245(5) . ?
O5 Zn1 1.950(3) 2_645 ?
O6 C10 1.234(5) . ?
O6 Zn2 2.264(3) 2_645 ?
O7 C5 1.377(4) . ?
O7 C9 1.408(5) . ?
N1 C11 1.330(5) . ?
N1 C15 1.346(5) . ?
N1 Zn1 2.034(3) 1_565 ?
N2 C19 1.335(5) . ?
N2 C18 1.342(5) . ?
C1 C6 1.380(5) . ?
C1 C2 1.391(5) . ?
C1 C7 1.496(5) . ?
C2 C3 1.383(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(5) . ?
C3 C8 1.501(5) . ?
C4 C5 1.392(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H6A 0.9300 . ?
C9 C10 1.533(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.386(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.390(6) . ?
C13 C16 1.490(5) . ?
C14 C15 1.371(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C20 1.382(6) . ?
C16 C17 1.386(6) . ?
C17 C18 1.381(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.393(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2 0.82 1.91 2.706(5) 165.0 3_676
