#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:22:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205921.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_7205921
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 Cd O8, 2(H2 O)'
_chemical_formula_sum            'C16 H14 Cd O10'
_chemical_formula_weight         478.67
_chemical_name_common            'Cadmium 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                90.4040(10)
_cell_angle_beta                 95.523(2)
_cell_angle_gamma                95.088(2)
_cell_formula_units_Z            2
_cell_length_a                   5.81330(10)
_cell_length_b                   7.4885(2)
_cell_length_c                   18.6076(6)
_cell_measurement_reflns_used    16567
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     803.01(4)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998
;
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
Bruker-Nonius APEX II CCD camera on κ-goniostat
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3649
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.552
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1015P)²+2.9673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                3559
_reflns_number_total             3649
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0jm03907a.txt
_cod_data_source_block           CdAQDC
_cod_database_code               7205921
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
C1 C 0.2451(9) 0.3545(7) 0.2399(3) 0.0086(10) Uani 1 1 d . . .
H1 H 0.3925 0.4211 0.2475 0.010 Uiso 1 1 calc R . .
C2 C 0.1479(10) 0.3110(7) 0.1701(3) 0.0059(10) Uani 1 1 d . . .
C3 C -0.0710(10) 0.2155(8) 0.1580(3) 0.0067(10) Uani 1 1 d . . .
C4 C -0.1879(10) 0.1615(8) 0.2176(3) 0.0101(11) Uani 1 1 d . . .
H4 H -0.3346 0.0939 0.2101 0.012 Uiso 1 1 calc R . .
C5 C -0.0935(9) 0.2049(8) 0.2875(3) 0.0089(10) Uani 1 1 d . . .
C6 C -0.2248(10) 0.1506(8) 0.3493(3) 0.0105(11) Uani 1 1 d . . .
C7 C -0.1178(10) 0.2030(8) 0.4233(3) 0.0109(11) Uani 1 1 d . . .
C8 C -0.2464(11) 0.1602(9) 0.4820(3) 0.0160(12) Uani 1 1 d . . .
H8 H -0.3988 0.1021 0.4740 0.019 Uiso 1 1 calc R . .
C9 C -0.1489(12) 0.2037(9) 0.5522(3) 0.0154(13) Uani 1 1 d . . .
H9 H -0.2352 0.1747 0.5920 0.019 Uiso 1 1 calc R . .
C10 C 0.0750(11) 0.2895(8) 0.5641(3) 0.0144(11) Uani 1 1 d . . .
H10 H 0.1420 0.3169 0.6119 0.017 Uiso 1 1 calc R . .
C11 C 0.1999(11) 0.3348(8) 0.5054(3) 0.0127(11) Uani 1 1 d . . .
H11 H 0.3518 0.3940 0.5132 0.015 Uiso 1 1 calc R . .
C12 C 0.1023(10) 0.2933(8) 0.4352(3) 0.0106(11) Uani 1 1 d . . .
C13 C 0.2359(10) 0.3522(8) 0.3735(3) 0.0099(11) Uani 1 1 d . . .
C14 C 0.1266(10) 0.3005(7) 0.2990(3) 0.0087(11) Uani 1 1 d . . .
C15 C -0.1923(9) 0.1884(7) 0.0840(3) 0.0055(9) Uiso 1 1 d . . .
C16 C 0.2818(9) 0.3608(7) 0.1058(3) 0.0068(10) Uani 1 1 d . . .
Cd1 Cd 0.51077(6) 0.75432(5) 0.038627(16) 0.00503(15) Uani 1 1 d . . .
O5 O -0.4139(8) 0.0636(7) 0.3407(2) 0.0176(9) Uani 1 1 d . . .
O1 O -0.2870(7) 0.0361(5) 0.0638(2) 0.0119(8) Uani 1 1 d . . .
O2 O -0.2016(7) 0.3272(5) 0.0451(2) 0.0093(8) Uani 1 1 d . . .
O6 O 0.4228(7) 0.4392(7) 0.3822(2) 0.0169(9) Uani 1 1 d . . .
O1W O 0.8131(10) 0.6946(8) 0.2489(3) 0.0290(12) Uani 1 1 d D . .
O3 O 0.2899(7) 0.2353(6) 0.0603(2) 0.0099(8) Uani 1 1 d . . .
O2W O 0.2927(9) 0.8333(7) 0.2473(3) 0.0225(11) Uani 1 1 d D . .
O4 O 0.3769(7) 0.5170(5) 0.1046(2) 0.0106(8) Uani 1 1 d . . .
O3W O 0.8407(7) 0.6631(6) 0.0977(2) 0.0090(8) Uani 1 1 d D . .
O4W O 0.2534(7) 0.8844(5) 0.1025(2) 0.0089(8) Uani 1 1 d D . .
H1O1 H 0.815(13) 0.666(10) 0.2049(13) 0.011 Uiso 1 1 d D . .
H1O2 H 0.164(7) 0.780(9) 0.256(4) 0.011 Uiso 1 1 d D . .
H1O3 H 0.962(8) 0.733(8) 0.093(4) 0.011 Uiso 1 1 d D . .
H1O4 H 0.260(13) 0.893(10) 0.1481(7) 0.011 Uiso 1 1 d D . .
H2O1 H 0.686(7) 0.742(10) 0.250(4) 0.011 Uiso 1 1 d D . .
H2O2 H 0.360(12) 0.920(7) 0.273(4) 0.011 Uiso 1 1 d D . .
H2O3 H 0.857(13) 0.572(6) 0.072(3) 0.011 Uiso 1 1 d D . .
H2O4 H 0.255(13) 0.980(6) 0.078(3) 0.011 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'
Cd Cd -0.8075 1.2024 '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'
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
C2 C1 C14 120.2(5) . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 C16 120.3(5) . . ?
C3 C2 C16 119.0(5) . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 C15 119.4(5) . . ?
C2 C3 C15 121.6(5) . . ?
C5 C4 C3 121.3(5) . . ?
C4 C5 C14 119.6(5) . . ?
C4 C5 C6 119.9(5) . . ?
C14 C5 C6 120.6(5) . . ?
O5 C6 C5 121.7(5) . . ?
O5 C6 C7 120.5(5) . . ?
C5 C6 C7 117.9(5) . . ?
C12 C7 C8 119.9(5) . . ?
C12 C7 C6 121.9(5) . . ?
C8 C7 C6 118.2(5) . . ?
C9 C8 C7 119.7(6) . . ?
C10 C9 C8 120.3(6) . . ?
C9 C10 C11 119.7(5) . . ?
C12 C11 C10 120.1(6) . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 C13 121.0(5) . . ?
C11 C12 C13 118.7(5) . . ?
O6 C13 C12 122.4(5) . . ?
O6 C13 C14 120.8(5) . . ?
C12 C13 C14 116.8(5) . . ?
C1 C14 C5 119.7(5) . . ?
C1 C14 C13 118.5(5) . . ?
C5 C14 C13 121.8(5) . . ?
O1 C15 O2 123.4(5) . . ?
O1 C15 C3 120.2(5) . . ?
O2 C15 C3 116.3(5) . . ?
O4 C16 O3 127.3(5) . . ?
O4 C16 C2 117.3(5) . . ?
O3 C16 C2 115.4(5) . . ?
O3 Cd1 O4W 146.89(15) 2_665 . ?
O3 Cd1 O3W 85.43(15) 2_665 . ?
O4W Cd1 O3W 119.42(14) . . ?
O3 Cd1 O4 131.11(14) 2_665 . ?
O4W Cd1 O4 78.98(14) . . ?
O3W Cd1 O4 76.69(15) . . ?
O3 Cd1 O2 82.69(16) 2_665 2_565 ?
O4W Cd1 O2 86.58(15) . 2_565 ?
O3W Cd1 O2 144.67(15) . 2_565 ?
O4 Cd1 O2 86.44(15) . 2_565 ?
O3 Cd1 O1 83.26(15) 2_665 1_665 ?
O4W Cd1 O1 79.81(15) . 1_665 ?
O3W Cd1 O1 81.22(15) . 1_665 ?
O4 Cd1 O1 136.25(16) . 1_665 ?
O2 Cd1 O1 129.78(15) 2_565 1_665 ?
C15 O1 Cd1 173.0(4) . 1_445 ?
C15 O2 Cd1 102.4(3) . 2_565 ?
C16 O3 Cd1 127.0(4) . 2_665 ?
C16 O4 Cd1 148.8(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
C1 C2 1.391(8) . ?
C1 C14 1.397(8) . ?
C2 C3 1.401(7) . ?
C2 C16 1.519(7) . ?
C3 C4 1.400(7) . ?
C3 C15 1.489(7) . ?
C4 C5 1.387(8) . ?
C5 C14 1.406(8) . ?
C5 C6 1.479(8) . ?
C6 O5 1.223(7) . ?
C6 C7 1.490(8) . ?
C7 C12 1.390(8) . ?
C7 C8 1.404(8) . ?
C8 C9 1.397(9) . ?
C9 C10 1.396(9) . ?
C10 C11 1.396(8) . ?
C11 C12 1.394(8) . ?
C12 C13 1.495(7) . ?
C13 O6 1.213(7) . ?
C13 C14 1.500(8) . ?
C15 O1 1.260(7) . ?
C15 O2 1.272(7) . ?
C16 O4 1.250(7) . ?
C16 O3 1.268(7) . ?
Cd1 O3 2.266(4) 2_665 ?
Cd1 O4W 2.277(4) . ?
Cd1 O3W 2.278(4) . ?
Cd1 O4 2.289(4) . ?
Cd1 O2 2.299(4) 2_565 ?
Cd1 O1 2.344(4) 1_665 ?
O1 Cd1 2.344(4) 1_445 ?
O2 Cd1 2.299(4) 2_565 ?
O3 Cd1 2.266(4) 2_665 ?
