Three-Dimensional Zinc(II) and Cadmium(II) Coordination Frameworks with N,N,N',N'-Tetrakis(pyridin-4-yl)methanediamine: Structure, Photoluminescence, and Catalysis
Jong Won Shin; Jeong Mi Bae; Cheal Kim; Kil Sik Min; Inorganic Chemistry 52 (2013) 2265–2267; doi:10.1021/ic302375z

data_4333993
_publ_section_title
;
 Three-Dimensional Zinc(II) and Cadmium(II) Coordination Frameworks with
 N,N,N',N'-Tetrakis(pyridin-4-yl)methanediamine: Structure,
 Photoluminescence, and Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2265
_journal_page_last               2267
_journal_paper_doi               10.1021/ic302375z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C21 H34 N8 O14 Zn'
_chemical_formula_weight         687.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                   19.707(3)
_cell_length_b                   19.707(3)
_cell_length_c                   15.510(3)
_cell_measurement_reflns_used    206945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.61
_cell_measurement_theta_min      0.36
_cell_volume                     6023.6(17)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62000
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98966
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.46
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.077
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.014(3)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0764
_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^)+(0.1625P)^2^+8.4079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                6078
_reflns_number_total             6964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302375z_si_002_1.cif
_cod_data_source_block           Zn-network(compd1)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4333993