#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202887.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_7202887
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            'C80 H60 N8 O34 Zn8'
_chemical_formula_weight         2200.32
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.87(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.424(18)
_cell_length_b                   14.37(3)
_cell_length_c                   15.40(3)
_cell_measurement_reflns_used    83
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.97
_cell_volume                     2016(7)
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15378
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_gt           0.0482
_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)+(0.0755P)²+1.4073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                3876
_reflns_number_total             4620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704294a.txt
_cod_data_source_block           complex_5
_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        2015(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7202887
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0607
#END Tags that were not found in dictionaries
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 -0.57789(4) 0.13206(3) 0.15016(3) 0.03106(15) Uani 1 1 d . . .
Zn2 Zn -0.40607(4) 0.13118(3) 0.00249(3) 0.03069(14) Uani 1 1 d . . .
O1W O -0.4715(13) -0.0810(8) 0.3488(7) 0.123(4) Uani 0.50 1 d P . .
O4 O -0.2516(3) 0.1039(2) -0.05345(18) 0.0401(6) Uani 1 1 d . . .
O5 O -0.4053(3) 0.07963(18) 0.11690(16) 0.0338(6) Uani 1 1 d . . .
O8 O -0.3679(3) 0.0216(2) -0.17420(17) 0.0383(6) Uani 1 1 d . . .
N1 N -0.7549(3) 0.1708(2) 0.2045(2) 0.0334(7) Uani 1 1 d . . .
N2 N -0.4770(4) 0.1435(2) 0.2894(2) 0.0366(7) Uani 1 1 d . . .
C1 C -0.8936(5) 0.1821(3) 0.1579(3) 0.0469(10) Uani 1 1 d . . .
H1A H -0.9160 0.1759 0.0958 0.056 Uiso 1 1 calc R . .
C2 C -1.0062(5) 0.2025(4) 0.1974(4) 0.0654(14) Uani 1 1 d . . .
H2A H -1.1022 0.2103 0.1630 0.078 Uiso 1 1 calc R . .
C3 C -0.9707(6) 0.2108(4) 0.2894(4) 0.0692(16) Uani 1 1 d . . .
H3A H -1.0432 0.2254 0.3183 0.083 Uiso 1 1 calc R . .
C4 C -0.8283(6) 0.1974(4) 0.3387(3) 0.0585(13) Uani 1 1 d . . .
H4A H -0.8042 0.2020 0.4010 0.070 Uiso 1 1 calc R . .
C5 C -0.7219(5) 0.1772(3) 0.2948(2) 0.0383(9) Uani 1 1 d . . .
C6 C -0.5657(5) 0.1629(3) 0.3422(3) 0.0405(9) Uani 1 1 d . . .
C7 C -0.5111(6) 0.1678(4) 0.4345(3) 0.0604(13) Uani 1 1 d . . .
H7A H -0.5732 0.1809 0.4712 0.072 Uiso 1 1 calc R . .
C8 C -0.3627(7) 0.1529(4) 0.4715(3) 0.0678(16) Uani 1 1 d . . .
H8A H -0.3244 0.1557 0.5334 0.081 Uiso 1 1 calc R . .
C9 C -0.2733(6) 0.1341(3) 0.4175(4) 0.0653(16) Uani 1 1 d . . .
H9A H -0.1734 0.1244 0.4416 0.078 Uiso 1 1 calc R . .
C10 C -0.3339(5) 0.1296(3) 0.3258(3) 0.0523(12) Uani 1 1 d . . .
H10A H -0.2732 0.1166 0.2883 0.063 Uiso 1 1 calc R . .
C11 C -0.1194(4) 0.0677(2) -0.1588(2) 0.0283(7) Uani 1 1 d . . .
C12 C 0.0116(4) 0.0885(2) -0.0970(2) 0.0279(7) Uani 1 1 d . . .
H12A H 0.0131 0.0974 -0.0369 0.033 Uiso 1 1 calc R . .
C13 C -0.1208(4) 0.0517(2) -0.2483(2) 0.0302(7) Uani 1 1 d . . .
H13A H -0.2079 0.0357 -0.2899 0.036 Uiso 1 1 calc R . .
C14 C -0.2587(4) 0.0630(3) -0.1282(2) 0.0309(7) Uani 1 1 d . . .
C15 C 0.0084(4) 0.0596(2) -0.2749(2) 0.0297(7) Uani 1 1 d . . .
C16 C 0.1394(4) 0.0820(2) -0.2143(2) 0.0304(7) Uani 1 1 d . . .
H16A H 0.2254 0.0875 -0.2330 0.036 Uiso 1 1 calc R . .
C17 C 0.1400(4) 0.0962(2) -0.1241(2) 0.0276(7) Uani 1 1 d . . .
C20 C 0.2814(4) 0.1162(2) -0.0545(2) 0.0273(7) Uani 1 1 d . . .
O2 O 0.2746(3) 0.12441(19) 0.02436(16) 0.0368(6) Uani 1 1 d . . .
O3 O 0.3963(3) 0.12342(18) -0.08227(17) 0.0353(6) Uani 1 1 d . . .
O1 O -0.0022(3) 0.04099(18) -0.36475(15) 0.0360(6) Uani 1 1 d . . .
C18 C 0.0950(4) 0.0902(3) -0.4060(2) 0.0350(8) Uani 1 1 d . . .
H18A H 0.0878 0.0637 -0.4649 0.042 Uiso 1 1 calc R . .
H18B H 0.1950 0.0815 -0.3703 0.042 Uiso 1 1 calc R . .
C19 C 0.0630(4) 0.1938(2) -0.4162(2) 0.0291(7) Uani 1 1 d . . .
O6 O -0.0263(3) 0.22820(19) -0.37836(18) 0.0398(6) Uani 1 1 d . . .
O7 O 0.1333(3) 0.23491(19) -0.46435(18) 0.0424(6) Uani 1 1 d . . .
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
O5 Zn1 O2 97.85(16) . 1_455 ?
O5 Zn1 N2 96.13(16) . . ?
O2 Zn1 N2 165.39(12) 1_455 . ?
O5 Zn1 N1 169.87(12) . . ?
O2 Zn1 N1 88.62(18) 1_455 . ?
N2 Zn1 N1 76.96(17) . . ?
O5 Zn1 O6 93.37(14) . 4_566 ?
O2 Zn1 O6 89.49(12) 1_455 4_566 ?
N2 Zn1 O6 93.94(13) . 4_566 ?
N1 Zn1 O6 94.48(14) . 4_566 ?
O5 Zn1 O8 84.73(14) . 3_455 ?
O2 Zn1 O8 88.65(11) 1_455 3_455 ?
N2 Zn1 O8 88.40(12) . 3_455 ?
N1 Zn1 O8 87.65(14) . 3_455 ?
O6 Zn1 O8 177.15(10) 4_566 3_455 ?
O5 Zn1 Zn2 36.06(8) . . ?
O2 Zn1 Zn2 70.58(17) 1_455 . ?
N2 Zn1 Zn2 123.92(16) . . ?
N1 Zn1 Zn2 153.86(9) . . ?
O6 Zn1 Zn2 70.43(9) 4_566 . ?
O8 Zn1 Zn2 106.88(8) 3_455 . ?
O5 Zn2 O4 120.87(14) . . ?
O5 Zn2 O3 111.47(15) . 1_455 ?
O4 Zn2 O3 112.74(19) . 1_455 ?
O5 Zn2 O7 100.42(15) . 4_566 ?
O4 Zn2 O7 101.47(13) . 4_566 ?
O3 Zn2 O7 107.66(12) 1_455 4_566 ?
O5 Zn2 Zn1 37.51(10) . . ?
O4 Zn2 Zn1 158.26(9) . . ?
O3 Zn2 Zn1 84.52(17) 1_455 . ?
O7 Zn2 Zn1 84.66(9) 4_566 . ?
C14 O4 Zn2 129.0(2) . . ?
Zn2 O5 Zn1 106.44(14) . . ?
C14 O8 Zn1 123.4(2) . 3_455 ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Zn1 125.6(3) . . ?
C5 N1 Zn1 115.4(3) . . ?
C6 N2 C10 119.9(4) . . ?
C6 N2 Zn1 116.3(3) . . ?
C10 N2 Zn1 123.7(3) . . ?
N1 C1 C2 123.2(4) . . ?
C3 C2 C1 117.4(5) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.3(4) . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 C7 120.6(4) . . ?
N2 C6 C5 115.3(4) . . ?
C7 C6 C5 124.0(4) . . ?
C6 C7 C8 118.9(5) . . ?
C9 C8 C7 120.0(5) . . ?
C8 C9 C10 118.6(5) . . ?
N2 C10 C9 121.9(5) . . ?
C12 C11 C13 119.7(3) . . ?
C12 C11 C14 119.3(3) . . ?
C13 C11 C14 120.9(3) . . ?
C17 C12 C11 120.3(3) . . ?
C15 C13 C11 119.5(3) . . ?
O8 C14 O4 125.4(3) . . ?
O8 C14 C11 120.3(3) . . ?
O4 C14 C11 114.3(3) . . ?
C16 C15 C13 121.4(3) . . ?
C16 C15 O1 122.8(3) . . ?
C13 C15 O1 115.8(3) . . ?
C15 C16 C17 118.6(3) . . ?
C12 C17 C16 120.4(3) . . ?
C12 C17 C20 118.9(3) . . ?
C16 C17 C20 120.6(3) . . ?
O2 C20 O3 126.0(3) . . ?
O2 C20 C17 117.2(3) . . ?
O3 C20 C17 116.9(3) . . ?
C20 O2 Zn1 136.8(3) . 1_655 ?
C20 O3 Zn2 121.5(3) . 1_655 ?
C15 O1 C18 117.2(3) . . ?
O1 C18 C19 113.5(3) . . ?
O6 C19 O7 127.7(4) . . ?
O6 C19 C18 118.8(3) . . ?
O7 C19 C18 113.5(3) . . ?
C19 O6 Zn1 133.4(3) . 4_665 ?
C19 O7 Zn2 120.6(3) . 4_665 ?
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 O5 1.975(4) . ?
Zn1 O2 2.078(4) 1_455 ?
Zn1 N2 2.118(5) . ?
Zn1 N1 2.123(4) . ?
Zn1 O6 2.138(5) 4_566 ?
Zn1 O8 2.317(5) 3_455 ?
Zn1 Zn2 3.112(5) . ?
Zn2 O5 1.910(4) . ?
Zn2 O4 1.913(4) . ?
Zn2 O3 1.984(4) 1_455 ?
Zn2 O7 2.001(5) 4_566 ?
O4 C14 1.279(5) . ?
O8 C14 1.241(5) . ?
O8 Zn1 2.317(5) 3_455 ?
N1 C1 1.330(6) . ?
N1 C5 1.348(5) . ?
N2 C6 1.336(6) . ?
N2 C10 1.336(6) . ?
C1 C2 1.383(6) . ?
C2 C3 1.375(8) . ?
C3 C4 1.375(8) . ?
C4 C5 1.377(6) . ?
C5 C6 1.480(7) . ?
C6 C7 1.385(6) . ?
C7 C8 1.385(8) . ?
C8 C9 1.354(9) . ?
C9 C10 1.383(7) . ?
C11 C12 1.384(5) . ?
C11 C13 1.395(5) . ?
C11 C14 1.505(5) . ?
C12 C17 1.382(5) . ?
C13 C15 1.386(5) . ?
C15 C16 1.381(5) . ?
C15 O1 1.388(5) . ?
C16 C17 1.404(5) . ?
C17 C20 1.508(5) . ?
C20 O2 1.238(5) . ?
C20 O3 1.267(5) . ?
O2 Zn1 2.078(4) 1_655 ?
O3 Zn2 1.984(4) 1_655 ?
O1 C18 1.429(5) . ?
C18 C19 1.518(6) . ?
C19 O6 1.242(5) . ?
C19 O7 1.261(5) . ?
O6 Zn1 2.138(5) 4_665 ?
O7 Zn2 2.001(5) 4_665 ?
