Three-dimensional photoluminescent pillared metal-organic framework with 4.82 topological channels obtained from the assembly of cadmium(ii) acetate and trimellitic salt
Fan, Jian; Zhu, Hui-Fang; Okamura, Taka-aki; Sun, Wei-Yin; Tang, Wen-Xia; Ueyama, Norikazu; New Journal of Chemistry 27 (2003) 1409–; doi:10.1039/b304826h

data_7050624
_publ_section_title
;
 Three-dimensional photoluminescent pillared metal-organic framework
 with 4.82 topological channels obtained from the assembly of
 cadmium(ii) acetate and trimellitic salt
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1409
_journal_paper_doi               10.1039/b304826h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C18 H24 Cd3 O21 '
_chemical_formula_sum            'C18 H24 Cd3 O21'
_chemical_formula_weight         913.57
_chemical_name_systematic
;
[Cd3(BTC)3)2(H2O)6]-3(H2O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                105.852(6)
_cell_angle_beta                 93.055(7)
_cell_angle_gamma                105.705(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6819(10)
_cell_length_b                   8.8715(11)
_cell_length_c                   10.3205(11)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     645.16(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4734
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.660
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0243
_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/[\s^2^(Fo^2^)+(0.0349P)^2^+0.6666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2792
_reflns_number_total             2919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304826h.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        645.16(13)
_cod_database_code               7050624