#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:01:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179499 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/96/4339613.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_4339613
loop_
_publ_author_name
'Ma, Shengqian'
'Wang, Xi-Sen'
'Collier, Christopher D.'
'Manis, Erika S.'
'Zhou, Hong-Cai'
_publ_section_title
;
 Ultramicroporous metal-organic framework based on
 9,10-anthracenedicarboxylate for selective gas adsorption.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8499
_journal_page_last               8501
_journal_paper_doi               10.1021/ic701507r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Zn4O (C16H8O4)3 (H2O)3'
_chemical_formula_sum            'C48 H30 O16 Zn4'
_chemical_formula_weight         1124.17
_chemical_melting_point          ?
_chemical_name_common            PCN-13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            16
_cell_length_a                   28.790(10)
_cell_length_b                   28.790(10)
_cell_length_c                   28.790(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.7
_cell_volume                     23863(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1320
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'LIGHT BROWN'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             8960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0933P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                2534
_reflns_number_total             3516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701507r-file002.cif
_cod_data_source_block           sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Cubic' changed to 'cubic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        23862(14)
_cod_original_sg_symbol_H-M      I-43d
_cod_database_code               4339613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
C13 C 0.1020(3) -0.1342(3) -0.0409(3) 0.049(2) Uani 1 1 d .
C9 C 0.1210(3) -0.1715(3) -0.0676(3) 0.052(2) Uani 1 1 d .
C12 C 0.0994(5) -0.1400(4) 0.0098(3) 0.089(4) Uani 1 1 d .
H12 H 0.0910 -0.1150 0.0283 0.107 Uiso 1 1 calc R
C14 C 0.1092(5) -0.1814(3) 0.0296(4) 0.116(5) Uani 1 1 d .
H14 H 0.1056 -0.1853 0.0615 0.139 Uiso 1 1 calc R
C16 C 0.1319(4) -0.2138(3) -0.0428(4) 0.086(4) Uani 1 1 d .
H16 H 0.1443 -0.2391 -0.0586 0.103 Uiso 1 1 calc R
C15 C 0.1240(6) -0.2164(4) 0.0034(4) 0.146(8) Uani 1 1 d .
H15 H 0.1294 -0.2447 0.0180 0.175 Uiso 1 1 calc R
Zn1 Zn 0.00289(3) 0.00289(3) 0.00289(3) 0.0301(3) Uani 1 3 d S
Zn2 Zn 0.10633(3) 0.02814(3) 0.02441(3) 0.0357(2) Uani 1 1 d .
O3 O 0.04157(15) 0.04157(15) 0.04157(15) 0.033(2) Uani 1 3 d S
O7 O 0.0975(2) -0.01881(18) -0.03255(17) 0.0505(15) Uani 1 1 d .
C8 C 0.0699(3) -0.0524(3) -0.0375(2) 0.0386(18) Uani 1 1 d .
C6 C 0.1107(3) -0.1228(3) -0.1885(3) 0.050(2) Uani 1 1 d .
H6 H 0.1233 -0.1466 -0.2065 0.059 Uiso 1 1 calc R
C1 C 0.0730(3) -0.0502(3) -0.1382(3) 0.0449(19) Uani 1 1 d .
H1 H 0.0600 -0.0258 -0.1215 0.054 Uiso 1 1 calc R
C2 C 0.1092(3) -0.1274(3) -0.1407(3) 0.0393(17) Uani 1 1 d .
C7 C 0.0886(3) -0.0938(2) -0.0635(3) 0.0408(18) Uani 1 1 d .
C4 C 0.0750(3) -0.0475(3) -0.1827(3) 0.051(2) Uani 1 1 d .
H4 H 0.0639 -0.0212 -0.1979 0.061 Uiso 1 1 calc R
C3 C 0.0906(3) -0.0907(3) -0.1134(3) 0.0419(18) Uani 1 1 d .
C5 C 0.0944(3) -0.0851(4) -0.2090(3) 0.062(3) Uani 1 1 d .
H5 H 0.0956 -0.0828 -0.2412 0.075 Uiso 1 1 calc R
C11 C 0.1252(3) -0.1685(3) -0.1165(3) 0.047(2) Uani 1 1 d .
C20 C 0.1470(4) -0.2076(4) -0.1431(4) 0.081(3) Uani 1 1 d .
O4 O 0.12308(19) -0.22717(19) -0.17437(19) 0.0519(15) Uani 1 1 d .
O6 O 0.1881(2) -0.2196(2) -0.1315(2) 0.0603(16) Uani 1 1 d .
O1 O 0.03169(19) -0.05544(19) -0.0202(2) 0.0519(15) Uani 1 1 d .
O8 O 0.1513(3) 0.0656(3) 0.0715(2) 0.088(3) 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'
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
C7 C13 C9 119.0(7) . .
C7 C13 C12 123.1(7) . .
C9 C13 C12 117.9(7) . .
C11 C9 C13 121.4(7) . .
C11 C9 C16 121.6(7) . .
C13 C9 C16 116.8(7) . .
C14 C12 C13 120.6(8) . .
C14 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C15 C14 C12 119.7(9) . .
C15 C14 H14 120.2 . .
C12 C14 H14 120.2 . .
C15 C16 C9 119.7(8) . .
C15 C16 H16 120.2 . .
C9 C16 H16 120.2 . .
C14 C15 C16 124.8(10) . .
C14 C15 H15 117.6 . .
C16 C15 H15 117.6 . .
O3 Zn1 O1 116.13(17) . 9
O3 Zn1 O1 116.13(17) . 5
O1 Zn1 O1 102.1(2) 9 5
O3 Zn1 O1 116.14(17) . .
O1 Zn1 O1 102.1(2) 9 .
O1 Zn1 O1 102.1(2) 5 .
O3 Zn1 Zn2 37.03(2) . .
O1 Zn1 Zn2 143.10(17) 9 .
O1 Zn1 Zn2 112.92(17) 5 .
O1 Zn1 Zn2 82.28(17) . .
O3 Zn1 Zn2 37.03(2) . 9
O1 Zn1 Zn2 82.28(17) 9 9
O1 Zn1 Zn2 143.10(17) 5 9
O1 Zn1 Zn2 112.93(17) . 9
Zn2 Zn1 Zn2 62.87(3) . 9
O3 Zn1 Zn2 37.03(2) . 5
O1 Zn1 Zn2 112.92(17) 9 5
O1 Zn1 Zn2 82.28(17) 5 5
O1 Zn1 Zn2 143.11(17) . 5
Zn2 Zn1 Zn2 62.87(3) . 5
Zn2 Zn1 Zn2 62.87(3) 9 5
O3 Zn2 O4 108.34(16) . 42_444
O3 Zn2 O6 101.16(18) . 46_444
O4 Zn2 O6 150.4(2) 42_444 46_444
O3 Zn2 O7 101.7(3) . .
O4 Zn2 O7 86.9(2) 42_444 .
O6 Zn2 O7 84.5(2) 46_444 .
O3 Zn2 O8 108.2(3) . .
O4 Zn2 O8 84.8(3) 42_444 .
O6 Zn2 O8 88.7(2) 46_444 .
O7 Zn2 O8 150.1(3) . .
O3 Zn2 Zn1 36.2(2) . .
O4 Zn2 Zn1 107.69(16) 42_444 .
O6 Zn2 Zn1 94.44(18) 46_444 .
O7 Zn2 Zn1 65.66(16) . .
O8 Zn2 Zn1 144.1(2) . .
Zn1 O3 Zn2 106.8(2) . 9
Zn1 O3 Zn2 106.8(2) . .
Zn2 O3 Zn2 112.02(19) 9 .
Zn1 O3 Zn2 106.8(2) . 5
Zn2 O3 Zn2 112.02(19) 9 5
Zn2 O3 Zn2 112.02(19) . 5
C8 O7 Zn2 130.3(4) . .
O1 C8 O7 125.6(7) . .
O1 C8 C7 118.2(7) . .
O7 C8 C7 116.0(7) . .
C5 C6 C2 120.6(8) . .
C5 C6 H6 119.7 . .
C2 C6 H6 119.7 . .
C4 C1 C3 121.4(8) . .
C4 C1 H1 119.3 . .
C3 C1 H1 119.3 . .
C6 C2 C3 119.4(7) . .
C6 C2 C11 123.1(7) . .
C3 C2 C11 117.5(7) . .
C13 C7 C3 120.7(7) . .
C13 C7 C8 122.0(7) . .
C3 C7 C8 117.3(7) . .
C1 C4 C5 119.9(8) . .
C1 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C2 C3 C7 121.2(7) . .
C2 C3 C1 117.1(7) . .
C7 C3 C1 121.7(7) . .
C6 C5 C4 121.6(8) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C9 C11 C2 120.1(7) . .
C9 C11 C20 119.9(8) . .
C2 C11 C20 120.0(7) . .
O4 C20 O6 124.7(9) . .
O4 C20 C11 118.1(10) . .
O6 C20 C11 117.2(10) . .
C20 O4 Zn2 128.5(6) . 19_544
C20 O6 Zn2 132.2(6) . 24_544
C8 O1 Zn1 117.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C13 C7 1.386(11) .
C13 C9 1.428(10) .
C13 C12 1.470(12) .
C9 C11 1.415(10) .
C9 C16 1.447(12) .
C12 C14 1.350(13) .
C12 H12 0.9300 .
C14 C15 1.329(12) .
C14 H14 0.9300 .
C16 C15 1.352(14) .
C16 H16 0.9300 .
C15 H15 0.9300 .
Zn1 O3 1.929(8) .
Zn1 O1 1.988(5) 9
Zn1 O1 1.988(5) 5
Zn1 O1 1.988(5) .
Zn1 Zn2 3.1271(17) .
Zn1 Zn2 3.1272(17) 9
Zn1 Zn2 3.1272(17) 5
Zn2 O3 1.967(2) .
Zn2 O4 2.018(5) 42_444
Zn2 O6 2.032(6) 46_444
Zn2 O7 2.140(5) .
Zn2 O8 2.162(7) .
O3 Zn2 1.967(2) 9
O3 Zn2 1.967(2) 5
O7 C8 1.259(9) .
C8 O1 1.210(9) .
C8 C7 1.508(10) .
C6 C5 1.323(12) .
C6 C2 1.385(11) .
C6 H6 0.9300 .
C1 C4 1.286(11) .
C1 C3 1.457(11) .
C1 H1 0.9300 .
C2 C3 1.422(10) .
C2 C11 1.448(11) .
C7 C3 1.441(11) .
C4 C5 1.432(13) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C11 C20 1.500(12) .
C20 O4 1.266(13) .
C20 O6 1.277(13) .
O4 Zn2 2.018(5) 19_544
O6 Zn2 2.032(6) 24_544
