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/
Wang, Shutao; Hou, Yu; Wang, Enbo; Li, Yangguang; Xu, Lin; Peng, Jun; Liu, Shuxia; Hu, Changwen; New Journal of Chemistry 27 (2003) 1144–; doi:10.1039/b211358a

data_7050512
_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       \w-2\q
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0492P)^2^+1.2524P] where P=(Fo^2^+2Fc^2^)/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 
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_cod_database_code               7050512