#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:05:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180059 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050512.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_7050512
loop_
_publ_author_name
'Wang, Shutao'
'Hou, Yu'
'Wang, Enbo'
'Li, Yangguang'
'Xu, Lin'
'Peng, Jun'
'Liu, Shuxia'
'Hu, Changwen'
_publ_section_title
;
 A novel organic-inorganic hybrid material with fluorescent emission:
 [Cd(PT)(H2O)]n (PT?=?phthalate)Electronic supplementary information
 (ESI) available: figures showing the metal-oxygen framework of 1 and
 its XPS, IR, UV-vis spectra and the decay of the luminescence, as well
 as the fluorescent excitation and emission spectra of PT. See
 http://www.rsc.org/suppdata/nj/b2/b211358a/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1144
_journal_paper_doi               10.1039/b211358a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C8 H6 Cd O5'
_chemical_formula_sum            'C8 H6 Cd O5'
_chemical_formula_weight         294.53
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   9.2775(8)
_cell_length_b                   7.7207(6)
_cell_length_c                   23.449(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1679.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9197
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.590
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.245
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0077(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+1.2524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1811
_reflns_number_total             1981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211358a.txt
_cod_data_source_block           m115
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7050512
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Cd Cd 0.65778(2) 0.06945(3) 0.456259(9) 0.01860(13) Uani 1 1 d . . .
OW O 0.5275(3) -0.1009(3) 0.39268(10) 0.0290(5) Uani 1 1 d . . .
O1 O 0.7448(3) 0.1581(3) 0.54105(9) 0.0303(6) Uani 1 1 d . . .
O2 O 0.9233(2) 0.3440(3) 0.52304(9) 0.0218(4) Uani 1 1 d . . .
O3 O 1.1589(2) 0.1356(3) 0.56122(11) 0.0257(5) Uani 1 1 d . . .
O4 O 1.1643(3) -0.0841(3) 0.61994(13) 0.0322(6) Uani 1 1 d . . .
C1 C 0.8849(3) 0.2367(4) 0.61861(12) 0.0189(6) Uani 1 1 d . . .
C2 C 0.7849(4) 0.3096(4) 0.65578(14) 0.0259(6) Uani 1 1 d . . .
H2 H 0.7063 0.3695 0.6411 0.026 Uiso 1 1 calc R . .
C3 C 0.8004(4) 0.2946(5) 0.71373(14) 0.0324(7) Uani 1 1 d . . .
H3 H 0.7339 0.3469 0.7379 0.032 Uiso 1 1 calc R . .
C4 C 0.9143(4) 0.2021(5) 0.73631(14) 0.0360(8) Uani 1 1 d . . .
H4 H 0.9249 0.1919 0.7756 0.036 Uiso 1 1 calc R . .
C5 C 1.0118(3) 0.1252(4) 0.70021(13) 0.0284(7) Uani 1 1 d . . .
H5 H 1.0866 0.0595 0.7154 0.028 Uiso 1 1 calc R . .
C6 C 1.0006(3) 0.1438(4) 0.64135(12) 0.0193(6) Uani 1 1 d . . .
C7 C 0.8509(3) 0.2464(4) 0.55544(13) 0.0184(6) Uani 1 1 d . . .
C8 C 1.1128(3) 0.0591(4) 0.60549(13) 0.0209(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'
O O 0.0106 0.0060 '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'
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 Cd O3 81.71(9) . 4_456 ?
O1 Cd OW 157.46(9) . . ?
O3 Cd OW 116.44(8) 4_456 . ?
O1 Cd O2 93.66(8) . 4_456 ?
O3 Cd O2 76.03(7) 4_456 4_456 ?
OW Cd O2 79.07(8) . 4_456 ?
O1 Cd O3 95.67(9) . 5_756 ?
O3 Cd O3 128.78(6) 4_456 5_756 ?
OW Cd O3 83.33(8) . 5_756 ?
O2 Cd O3 154.54(8) 4_456 5_756 ?
O1 Cd O4 112.98(9) . 5_756 ?
O3 Cd O4 79.69(8) 4_456 5_756 ?
OW Cd O4 84.74(9) . 5_756 ?
O2 Cd O4 140.66(8) 4_456 5_756 ?
O3 Cd O4 54.21(8) 5_756 5_756 ?
O1 Cd O2 76.27(8) . 8_755 ?
O3 Cd O2 144.19(8) 4_456 8_755 ?
OW Cd O2 81.32(8) . 8_755 ?
O2 Cd O2 77.57(8) 4_456 8_755 ?
O3 Cd O2 81.72(8) 5_756 8_755 ?
O4 Cd O2 135.02(7) 5_756 8_755 ?
O1 Cd C8 107.21(9) . 5_756 ?
O3 Cd C8 104.92(8) 4_456 5_756 ?
OW Cd C8 82.02(8) . 5_756 ?
O2 Cd C8 159.07(8) 4_456 5_756 ?
O3 Cd C8 27.30(9) 5_756 5_756 ?
O4 Cd C8 26.97(8) 5_756 5_756 ?
O2 Cd C8 108.38(8) 8_755 5_756 ?
C7 O1 Cd 133.6(2) . . ?
C7 O2 Cd 122.88(19) . 4_556 ?
C7 O2 Cd 129.99(18) . 8_765 ?
Cd O2 Cd 102.43(8) 4_556 8_765 ?
C8 O3 Cd 127.0(2) . 4_556 ?
C8 O3 Cd 94.18(18) . 5_756 ?
Cd O3 Cd 129.27(9) 4_556 5_756 ?
C8 O4 Cd 91.1(2) . 5_756 ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C7 117.0(3) . . ?
C6 C1 C7 123.9(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C8 117.5(3) . . ?
C1 C6 C8 123.2(3) . . ?
O1 C7 O2 125.8(3) . . ?
O1 C7 C1 113.8(3) . . ?
O2 C7 C1 120.4(3) . . ?
O4 C8 O3 120.3(3) . . ?
O4 C8 C6 120.1(3) . . ?
O3 C8 C6 119.6(3) . . ?
O4 C8 Cd 61.94(18) . 5_756 ?
O3 C8 Cd 58.53(15) . 5_756 ?
C6 C8 Cd 173.4(2) . 5_756 ?
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
Cd O1 2.253(2) . ?
Cd O3 2.314(2) 4_456 ?
Cd OW 2.327(2) . ?
Cd O2 2.327(2) 4_456 ?
Cd O3 2.359(2) 5_756 ?
Cd O4 2.435(3) 5_756 ?
Cd O2 2.459(2) 8_755 ?
Cd C8 2.759(3) 5_756 ?
O1 C7 1.243(4) . ?
O2 C7 1.263(4) . ?
O2 Cd 2.327(2) 4_556 ?
O2 Cd 2.459(2) 8_765 ?
O3 C8 1.269(4) . ?
O3 Cd 2.314(2) 4_556 ?
O3 Cd 2.359(2) 5_756 ?
O4 C8 1.251(4) . ?
O4 Cd 2.435(3) 5_756 ?
C1 C2 1.391(4) . ?
C1 C6 1.397(4) . ?
C1 C7 1.516(4) . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 C8 1.490(4) . ?
C8 Cd 2.759(3) 5_756 ?
