Syntheses, Crystal Structures, and Luminescent Properties of Three Novel Zinc Coordination Polymers with Tetrazolyl Ligands
Xi-Sen Wang; Yun-Zhi Tang; Xue-Feng Huang; Zhi-Rong Qu; Chi-Ming Che; Philip Wai Hong Chan; Ren-Gen Xiong; Inorganic Chemistry 44 (2005) 5278–5285; doi:10.1021/ic050354x

data_4309274
_publ_contact_author_address
;
Prof. Ren-Gen Xiong
Coordination Chemistry Institue
Nanjing University, Nanjing
210093, P. R. China
;
_publ_contact_author_email       xiongrg@netra.nju.edu.cn
_publ_contact_author_fax         86-25-83317761
_publ_contact_author_name        'Prof. Ren-Gen Xiong'
_publ_contact_author_phone       86-25-83594724
_publ_section_title
;
Syntheses, Crystal Structures, and Luminescent Properties of Three Novel
Zinc Coordination Polymers with Tetrazolyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5278
_journal_page_last               5285
_journal_paper_doi               10.1021/ic050354x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H20 N24 O Zn3'
_chemical_formula_weight         712.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :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                   17.6019(12)
_cell_length_b                   17.6019(12)
_cell_length_c                   17.6019(12)
_cell_measurement_temperature    293(2)
_cell_volume                     5453.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1091
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7402
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.675
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.360
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                302
_reflns_number_total             367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050354xsi20050307_091304_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4309274