#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205925.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_7205925
loop_
_publ_author_name
'Furman, Joshua D.'
'Burwood, Ryan P.'
'Tang, Min'
'Mikhailovsky, Alexander A.'
'Cheetham, Anthony K.'
_publ_section_title
;
 Understanding ligand-centred photoluminescence through flexibility and
 bonding of anthraquinone inorganic--organic frameworks
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6595
_journal_paper_doi               10.1039/c0jm03907a
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C16 H10 O8 Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H14 O10 Zn'
_chemical_formula_weight         431.64
_chemical_name_common            'Zinc(II) Anthraquinone-2,3-dicarboxylate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.409(6)
_cell_angle_beta                 95.784(5)
_cell_angle_gamma                115.160(5)
_cell_formula_units_Z            2
_cell_length_a                   7.629(2)
_cell_length_b                   7.843(2)
_cell_length_c                   15.045(5)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.89
_cell_volume                     808.4(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.1859
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6709
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0663
_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)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                1520
_reflns_number_total             3124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm03907a.txt
_cod_data_source_block           ZnAQDC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7205925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 1.00224(13) 0.71567(12) 0.43583(6) 0.0321(3) Uani 1 1 d . . .
C1 C 0.9008(9) 0.8656(9) 0.8297(4) 0.0265(16) Uani 1 1 d . . .
H1 H 0.9023 0.9774 0.8528 0.032 Uiso 1 1 calc R . .
C2 C 0.9614(9) 0.8605(8) 0.7463(4) 0.0231(15) Uani 1 1 d . . .
C3 C 0.9515(9) 0.6901(9) 0.7100(4) 0.0213(15) Uani 1 1 d . . .
C4 C 0.8839(9) 0.5326(8) 0.7589(4) 0.0237(16) Uani 1 1 d . . .
H4 H 0.8754 0.4186 0.7348 0.028 Uiso 1 1 calc R . .
C5 C 0.8286(9) 0.5414(8) 0.8433(4) 0.0215(15) Uani 1 1 d . . .
C6 C 0.7657(9) 0.3700(9) 0.8928(5) 0.0278(17) Uani 1 1 d . . .
C7 C 0.7333(9) 0.3876(9) 0.9880(4) 0.0247(16) Uani 1 1 d . . .
C8 C 0.6905(9) 0.2335(10) 1.0390(5) 0.0341(18) Uani 1 1 d . . .
H8 H 0.6864 0.1217 1.0144 0.041 Uiso 1 1 calc R . .
C9 C 0.6546(10) 0.2457(11) 1.1248(5) 0.046(2) Uani 1 1 d . . .
H9 H 0.6227 0.1414 1.1588 0.055 Uiso 1 1 calc R . .
C10 C 0.6657(10) 0.4132(11) 1.1617(5) 0.043(2) Uani 1 1 d . . .
H10 H 0.6451 0.4215 1.2212 0.051 Uiso 1 1 calc R . .
C11 C 0.7061(10) 0.5670(10) 1.1129(4) 0.0349(18) Uani 1 1 d . . .
H11 H 0.7094 0.6777 1.1385 0.042 Uiso 1 1 calc R . .
C12 C 0.7425(9) 0.5566(9) 1.0243(4) 0.0257(16) Uani 1 1 d . . .
C13 C 0.7850(9) 0.7212(9) 0.9703(4) 0.0270(17) Uani 1 1 d . . .
C14 C 0.8382(9) 0.7101(9) 0.8794(4) 0.0227(15) Uani 1 1 d . . .
C15 C 1.0529(11) 1.0406(9) 0.6994(4) 0.0250(16) Uani 1 1 d . . .
C16 C 1.0076(9) 0.6701(9) 0.6195(4) 0.0277(17) Uani 1 1 d . . .
O1 O 0.7815(7) 0.8645(6) 1.0010(3) 0.0408(13) Uani 1 1 d . . .
O2 O 0.7409(7) 0.2174(6) 0.8583(3) 0.0422(13) Uani 1 1 d . . .
O3 O 1.2329(7) 1.1150(6) 0.7064(3) 0.0396(13) Uani 1 1 d . . .
O4 O 0.9402(6) 1.1011(6) 0.6594(3) 0.0331(12) Uani 1 1 d . . .
O5 O 0.9934(8) 0.7791(7) 0.5631(3) 0.0486(14) Uani 1 1 d . . .
O6 O 1.0715(7) 0.5510(6) 0.6052(3) 0.0426(13) Uani 1 1 d . . .
O7 O 1.2913(8) 0.7768(8) 0.4467(4) 0.0586(16) Uani 1 1 d D . .
H7A H 1.368(9) 0.845(8) 0.408(3) 0.070 Uiso 1 1 d D . .
H7B H 1.331(11) 0.884(6) 0.480(4) 0.070 Uiso 1 1 d D . .
O8 O 0.7033(8) 0.6485(7) 0.4203(3) 0.0468(14) Uani 1 1 d D . .
H8A H 0.628(9) 0.538(4) 0.392(4) 0.056 Uiso 1 1 d D . .
H8B H 0.706(10) 0.698(7) 0.368(2) 0.056 Uiso 1 1 d D . .
O9 O 0.5294(8) 0.0157(7) 0.6885(3) 0.0468(14) Uani 1 1 d D . .
H9A H 0.429(6) 0.040(9) 0.697(4) 0.056 Uiso 1 1 d D . .
H9B H 0.587(8) 0.079(9) 0.739(3) 0.056 Uiso 1 1 d D . .
O10 O 0.5388(7) 0.7237(6) 0.5788(4) 0.0462(14) Uani 1 1 d D . .
H10A H 0.649(6) 0.782(8) 0.556(4) 0.055 Uiso 1 1 d D . .
H10B H 0.579(9) 0.822(6) 0.618(3) 0.055 Uiso 1 1 d 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
_geom_angle_publ_flag
O5 Zn1 O6 119.16(19) . 2_766 ?
O5 Zn1 O4 124.67(19) . 2_776 ?
O6 Zn1 O4 115.98(18) 2_766 2_776 ?
O5 Zn1 O7 97.1(2) . . ?
O6 Zn1 O7 91.5(2) 2_766 . ?
O4 Zn1 O7 85.67(19) 2_776 . ?
O5 Zn1 O8 84.8(2) . . ?
O6 Zn1 O8 87.24(19) 2_766 . ?
O4 Zn1 O8 93.55(18) 2_776 . ?
O7 Zn1 O8 178.1(2) . . ?
C14 C1 C2 122.0(6) . . ?
C14 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 C15 120.1(5) . . ?
C3 C2 C15 120.7(6) . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 C16 118.3(5) . . ?
C2 C3 C16 122.6(6) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C14 119.8(6) . . ?
C4 C5 C6 118.1(6) . . ?
C14 C5 C6 122.1(6) . . ?
O2 C6 C5 122.1(6) . . ?
O2 C6 C7 120.3(6) . . ?
C5 C6 C7 117.6(5) . . ?
C8 C7 C12 120.7(6) . . ?
C8 C7 C6 119.3(6) . . ?
C12 C7 C6 120.0(6) . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.8(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.4(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 118.6(6) . . ?
C7 C12 C13 121.2(6) . . ?
C11 C12 C13 120.1(6) . . ?
O1 C13 C12 120.7(6) . . ?
O1 C13 C14 120.8(6) . . ?
C12 C13 C14 118.5(5) . . ?
C1 C14 C5 118.9(6) . . ?
C1 C14 C13 121.2(5) . . ?
C5 C14 C13 119.8(6) . . ?
O3 C15 O4 126.8(6) . . ?
O3 C15 C2 115.6(6) . . ?
O4 C15 C2 117.5(6) . . ?
O6 C16 O5 123.8(6) . . ?
O6 C16 C3 118.7(6) . . ?
O5 C16 C3 117.5(6) . . ?
C15 O4 Zn1 127.8(4) . 2_776 ?
C16 O5 Zn1 117.9(4) . . ?
C16 O6 Zn1 144.5(5) . 2_766 ?
Zn1 O7 H7A 122(5) . . ?
Zn1 O7 H7B 96(5) . . ?
H7A O7 H7B 86(2) . . ?
Zn1 O8 H8A 115(5) . . ?
Zn1 O8 H8B 94(5) . . ?
H8A O8 H8B 88(2) . . ?
H9A O9 H9B 88(2) . . ?
H10A O10 H10B 87(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 O5 1.982(5) . ?
Zn1 O6 1.984(5) 2_766 ?
Zn1 O4 2.000(4) 2_776 ?
Zn1 O7 2.036(6) . ?
Zn1 O8 2.097(5) . ?
C1 C14 1.377(8) . ?
C1 C2 1.385(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(8) . ?
C2 C15 1.514(8) . ?
C3 C4 1.383(8) . ?
C3 C16 1.492(8) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9300 . ?
C5 C14 1.387(8) . ?
C5 C6 1.471(8) . ?
C6 O2 1.222(7) . ?
C6 C7 1.491(8) . ?
C7 C8 1.384(8) . ?
C7 C12 1.392(8) . ?
C8 C9 1.357(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.476(8) . ?
C13 O1 1.217(7) . ?
C13 C14 1.477(8) . ?
C15 O3 1.234(7) . ?
C15 O4 1.258(7) . ?
C16 O6 1.247(7) . ?
C16 O5 1.248(7) . ?
O4 Zn1 2.000(4) 2_776 ?
O6 Zn1 1.984(5) 2_766 ?
O7 H7A 0.89(2) . ?
O7 H7B 0.88(2) . ?
O8 H8A 0.88(2) . ?
O8 H8B 0.89(2) . ?
O9 H9A 0.88(2) . ?
O9 H9B 0.87(2) . ?
O10 H10A 0.88(2) . ?
O10 H10B 0.88(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 2.6(9) . . . . ?
C14 C1 C2 C15 -172.2(6) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C15 C2 C3 C4 173.9(6) . . . . ?
C1 C2 C3 C16 178.0(6) . . . . ?
C15 C2 C3 C16 -7.3(9) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C16 C3 C4 C5 -179.7(5) . . . . ?
C3 C4 C5 C14 0.9(9) . . . . ?
C3 C4 C5 C6 -177.6(6) . . . . ?
C4 C5 C6 O2 -8.1(9) . . . . ?
C14 C5 C6 O2 173.5(6) . . . . ?
C4 C5 C6 C7 171.7(5) . . . . ?
C14 C5 C6 C7 -6.8(9) . . . . ?
O2 C6 C7 C8 5.3(9) . . . . ?
C5 C6 C7 C8 -174.5(6) . . . . ?
O2 C6 C7 C12 -173.5(6) . . . . ?
C5 C6 C7 C12 6.8(9) . . . . ?
C12 C7 C8 C9 0.8(10) . . . . ?
C6 C7 C8 C9 -177.9(6) . . . . ?
C7 C8 C9 C10 -1.6(11) . . . . ?
C8 C9 C10 C11 2.1(11) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C8 C7 C12 C11 -0.5(9) . . . . ?
C6 C7 C12 C11 178.3(6) . . . . ?
C8 C7 C12 C13 -179.1(6) . . . . ?
C6 C7 C12 C13 -0.3(9) . . . . ?
C10 C11 C12 C7 1.0(10) . . . . ?
C10 C11 C12 C13 179.5(6) . . . . ?
C7 C12 C13 O1 175.7(6) . . . . ?
C11 C12 C13 O1 -2.8(10) . . . . ?
C7 C12 C13 C14 -6.3(9) . . . . ?
C11 C12 C13 C14 175.2(6) . . . . ?
C2 C1 C14 C5 -2.5(9) . . . . ?
C2 C1 C14 C13 176.4(6) . . . . ?
C4 C5 C14 C1 0.8(9) . . . . ?
C6 C5 C14 C1 179.2(6) . . . . ?
C4 C5 C14 C13 -178.2(5) . . . . ?
C6 C5 C14 C13 0.3(9) . . . . ?
O1 C13 C14 C1 5.4(10) . . . . ?
C12 C13 C14 C1 -172.6(6) . . . . ?
O1 C13 C14 C5 -175.7(6) . . . . ?
C12 C13 C14 C5 6.3(9) . . . . ?
C1 C2 C15 O3 98.8(7) . . . . ?
C3 C2 C15 O3 -75.9(8) . . . . ?
C1 C2 C15 O4 -79.6(8) . . . . ?
C3 C2 C15 O4 105.7(7) . . . . ?
C4 C3 C16 O6 -30.1(9) . . . . ?
C2 C3 C16 O6 151.1(6) . . . . ?
C4 C3 C16 O5 152.3(6) . . . . ?
C2 C3 C16 O5 -26.5(9) . . . . ?
O3 C15 O4 Zn1 20.7(9) . . . 2_776 ?
C2 C15 O4 Zn1 -161.1(4) . . . 2_776 ?
O6 C16 O5 Zn1 17.4(9) . . . . ?
C3 C16 O5 Zn1 -165.0(4) . . . . ?
O6 Zn1 O5 C16 24.0(6) 2_766 . . . ?
O4 Zn1 O5 C16 -161.4(5) 2_776 . . . ?
O7 Zn1 O5 C16 -71.7(5) . . . . ?
O8 Zn1 O5 C16 107.9(5) . . . . ?
O5 C16 O6 Zn1 -92.8(9) . . . 2_766 ?
C3 C16 O6 Zn1 89.6(9) . . . 2_766 ?
