#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205949.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_7205949
loop_
_publ_author_name
'Kim, Hyunuk'
'Sun, Yinyong'
'Kim, Yonghwi'
'Kajiwara, Takashi'
'Yamashita, Masahiro'
'Kim, Kimoon'
_publ_section_title
;
 Metal--organic frameworks with rare topologies: lonsdaleite-type metal
 formates and their magnetic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2197
_journal_paper_doi               10.1039/c1ce05031a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H12 O24 Zn6'
_chemical_formula_weight         932.44
_chemical_name_common            'Zinc(ii) formate DEF solvate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c 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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8680(4)
_cell_length_b                   18.2476(8)
_cell_length_c                   18.1400(8)
_cell_measurement_reflns_used    12403
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.346
_cell_volume                     3266.4(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       Omega-scan
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18069
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.419
_exptl_absorpt_correction_T_max  0.4719
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0298
_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)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3543
_reflns_number_total             3990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05031a.txt
_cod_data_source_block           pbcn3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7205949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 0.07747(3) 0.321295(13) 0.062216(13) 0.01635(9) Uani 1 1 d . . .
Zn2 Zn -0.10991(3) 0.215225(13) -0.035846(14) 0.01821(9) Uani 1 1 d . . .
Zn3 Zn 0.0000 0.31118(2) 0.2500 0.02091(10) Uani 1 2 d S . .
Zn4 Zn 0.0000 0.5000 0.0000 0.02004(10) Uani 1 2 d S . .
O1 O -0.02649(17) 0.41587(8) 0.08097(8) 0.0208(3) Uani 1 1 d . . .
O2 O -0.10819(19) 0.39092(10) 0.19320(9) 0.0300(4) Uani 1 1 d . . .
O3 O -0.08387(16) 0.24764(9) 0.07702(9) 0.0203(3) Uani 1 1 d . . .
O4 O -0.1102(2) 0.23017(10) 0.19796(9) 0.0322(4) Uani 1 1 d . . .
O5 O -0.00741(17) 0.31468(8) -0.04476(9) 0.0198(3) Uani 1 1 d . . .
O6 O -0.0022(2) 0.42837(9) -0.08994(10) 0.0319(4) Uani 1 1 d . . .
O7 O 0.19828(16) 0.23025(8) 0.03144(8) 0.0197(3) Uani 1 1 d . . .
O8 O 0.05919(18) 0.15222(9) -0.02663(10) 0.0266(4) Uani 1 1 d . . .
O9 O 0.15457(17) 0.31316(9) 0.16831(8) 0.0211(3) Uani 1 1 d . . .
O10 O 0.20881(19) 0.49237(9) 0.00873(10) 0.0292(4) Uani 1 1 d . . .
O11 O -0.12298(17) 0.20408(10) -0.14752(9) 0.0262(4) Uani 1 1 d . . .
O12 O -0.24513(16) 0.12732(8) -0.02123(9) 0.0204(3) Uani 1 1 d . . .
C1 C -0.1011(3) 0.42809(13) 0.13714(13) 0.0248(5) Uani 1 1 d . . .
C2 C -0.1360(3) 0.21677(13) 0.13286(14) 0.0262(5) Uani 1 1 d . . .
C3 C -0.0172(3) 0.36148(13) -0.09610(13) 0.0247(5) Uani 1 1 d . . .
C4 C 0.1704(2) 0.17018(12) -0.00047(13) 0.0220(5) Uani 1 1 d . . .
C5 C 0.2778(3) 0.30618(13) 0.18821(12) 0.0252(5) Uani 1 1 d . . .
C6 C 0.2876(3) 0.43968(13) 0.01266(14) 0.0247(5) Uani 1 1 d . . .
H1 H -0.151(3) 0.4662(18) 0.1334(17) 0.031(7) Uiso 1 1 d . . .
H2 H -0.200(3) 0.1796(16) 0.1224(18) 0.036(8) Uiso 1 1 d . . .
H3 H 0.240(3) 0.1371(16) -0.0061(15) 0.026(7) Uiso 1 1 d . . .
H4 H -0.038(3) 0.3440(17) -0.1424(17) 0.027(7) Uiso 1 1 d . . .
H5 H 0.302(3) 0.3117(13) 0.2391(16) 0.025(7) Uiso 1 1 d . . .
H6 H 0.381(3) 0.4489(14) 0.0128(15) 0.020(6) Uiso 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
O1 Zn1 O9 95.19(6) . . ?
O1 Zn1 O3 97.99(6) . . ?
O9 Zn1 O3 96.52(6) . . ?
O1 Zn1 O5 90.12(6) . . ?
O9 Zn1 O5 172.42(6) . . ?
O3 Zn1 O5 77.34(6) . . ?
O1 Zn1 O7 172.58(6) . . ?
O9 Zn1 O7 88.97(6) . . ?
O3 Zn1 O7 87.62(6) . . ?
O5 Zn1 O7 86.35(6) . . ?
O1 Zn1 O12 95.72(6) . 4 ?
O9 Zn1 O12 93.10(6) . 4 ?
O3 Zn1 O12 162.43(6) . 4 ?
O5 Zn1 O12 91.75(6) . 4 ?
O7 Zn1 O12 77.87(6) . 4 ?
O8 Zn2 O11 94.43(7) . . ?
O8 Zn2 O5 95.77(7) . . ?
O11 Zn2 O5 92.32(7) . . ?
O8 Zn2 O12 94.54(7) . . ?
O11 Zn2 O12 90.51(6) . . ?
O5 Zn2 O12 169.07(6) . . ?
O8 Zn2 O7 170.32(7) . 4_455 ?
O11 Zn2 O7 91.58(6) . 4_455 ?
O5 Zn2 O7 91.56(6) . 4_455 ?
O12 Zn2 O7 77.80(6) . 4_455 ?
O8 Zn2 O3 88.80(7) . . ?
O11 Zn2 O3 169.17(7) . . ?
O5 Zn2 O3 77.05(6) . . ?
O12 Zn2 O3 99.55(6) . . ?
O7 Zn2 O3 86.68(6) 4_455 . ?
O4 Zn3 O4 88.51(11) . 3 ?
O4 Zn3 O2 177.50(7) . 3 ?
O4 Zn3 O2 90.23(8) 3 3 ?
O4 Zn3 O2 90.23(8) . . ?
O4 Zn3 O2 177.50(7) 3 . ?
O2 Zn3 O2 91.11(11) 3 . ?
O4 Zn3 O9 94.10(7) . . ?
O4 Zn3 O9 87.30(7) 3 . ?
O2 Zn3 O9 88.00(6) 3 . ?
O2 Zn3 O9 90.63(6) . . ?
O4 Zn3 O9 87.30(7) . 3 ?
O4 Zn3 O9 94.10(7) 3 3 ?
O2 Zn3 O9 90.63(6) 3 3 ?
O2 Zn3 O9 88.00(6) . 3 ?
O9 Zn3 O9 178.05(9) . 3 ?
O10 Zn4 O10 180.00(10) 5_565 . ?
O10 Zn4 O6 88.39(7) 5_565 . ?
O10 Zn4 O6 91.61(7) . . ?
O10 Zn4 O6 91.61(7) 5_565 5_565 ?
O10 Zn4 O6 88.39(7) . 5_565 ?
O6 Zn4 O6 180.00(10) . 5_565 ?
O10 Zn4 O1 91.19(7) 5_565 5_565 ?
O10 Zn4 O1 88.81(7) . 5_565 ?
O6 Zn4 O1 85.07(6) . 5_565 ?
O6 Zn4 O1 94.93(6) 5_565 5_565 ?
O10 Zn4 O1 88.81(7) 5_565 . ?
O10 Zn4 O1 91.19(7) . . ?
O6 Zn4 O1 94.93(6) . . ?
O6 Zn4 O1 85.07(6) 5_565 . ?
O1 Zn4 O1 180.00(8) 5_565 . ?
C1 O1 Zn1 124.89(15) . . ?
C1 O1 Zn4 119.52(14) . . ?
Zn1 O1 Zn4 115.57(7) . . ?
C1 O2 Zn3 140.37(17) . . ?
C2 O3 Zn1 133.92(15) . . ?
C2 O3 Zn2 126.23(15) . . ?
Zn1 O3 Zn2 98.34(6) . . ?
C2 O4 Zn3 133.55(16) . . ?
C3 O5 Zn2 127.35(15) . . ?
C3 O5 Zn1 131.72(15) . . ?
Zn2 O5 Zn1 99.82(6) . . ?
C3 O6 Zn4 133.63(16) . . ?
C4 O7 Zn1 132.45(15) . . ?
C4 O7 Zn2 127.59(15) . 4 ?
Zn1 O7 Zn2 97.08(6) . 4 ?
C4 O8 Zn2 127.49(15) . . ?
C5 O9 Zn1 128.28(15) . . ?
C5 O9 Zn3 119.02(14) . . ?
Zn1 O9 Zn3 112.61(8) . . ?
C6 O10 Zn4 132.91(16) . . ?
C5 O11 Zn2 130.98(16) 4_455 . ?
C6 O12 Zn2 125.91(15) 4_455 . ?
C6 O12 Zn1 132.56(15) 4_455 4_455 ?
Zn2 O12 Zn1 98.18(6) . 4_455 ?
O2 C1 O1 126.8(2) . . ?
O4 C2 O3 126.4(2) . . ?
O6 C3 O5 126.2(2) . . ?
O8 C4 O7 126.5(2) . . ?
O11 C5 O9 126.8(2) 4 . ?
O10 C6 O12 126.4(2) . 4 ?
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 O1 2.0363(15) . ?
Zn1 O9 2.0748(16) . ?
Zn1 O3 2.1009(16) . ?
Zn1 O5 2.1170(16) . ?
Zn1 O7 2.1197(15) . ?
Zn1 O12 2.1205(16) 4 ?
Zn2 O8 2.0332(17) . ?
Zn2 O11 2.0401(17) . ?
Zn2 O5 2.0839(15) . ?
Zn2 O12 2.1033(15) . ?
Zn2 O7 2.1399(16) 4_455 ?
Zn2 O3 2.1465(16) . ?
Zn3 O4 2.0639(18) . ?
Zn3 O4 2.0639(18) 3 ?
Zn3 O2 2.0782(17) 3 ?
Zn3 O2 2.0782(17) . ?
Zn3 O9 2.1269(16) . ?
Zn3 O9 2.1269(16) 3 ?
Zn4 O10 2.0713(19) 5_565 ?
Zn4 O10 2.0713(19) . ?
Zn4 O6 2.0907(18) . ?
Zn4 O6 2.0907(18) 5_565 ?
Zn4 O1 2.1407(15) 5_565 ?
Zn4 O1 2.1407(15) . ?
O1 C1 1.277(3) . ?
O2 C1 1.224(3) . ?
O3 C2 1.268(3) . ?
O4 C2 1.232(3) . ?
O5 C3 1.267(3) . ?
O6 C3 1.235(3) . ?
O7 C4 1.270(3) . ?
O7 Zn2 2.1399(16) 4 ?
O8 C4 1.240(3) . ?
O9 C5 1.275(3) . ?
O10 C6 1.238(3) . ?
O11 C5 1.240(3) 4_455 ?
O12 C6 1.274(3) 4_455 ?
O12 Zn1 2.1205(16) 4_455 ?
C5 O11 1.240(3) 4 ?
C6 O12 1.274(3) 4 ?
