Syntheses, structures, and photoluminescent properties of a series of zinc(ii)‒3-amino-1,2,4-triazolate coordination polymers constructed by varying carboxylate anions
Gao, JinYing; Wang, Ning; Xiong, XiaHua; Chen, ChuJun; Xie, WeiPing; Ran, XingRui; Long, Yi; Yue, ShanTang; Liu, YingLiang; CrystEngComm 15 (2013) 3261–; doi:10.1039/c3ce00049d

data_7209586
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of a series of
 zinc(ii)--3-amino-1,2,4-triazolate coordination polymers constructed by
 varying carboxylate anions
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3261
_journal_paper_doi               10.1039/c3ce00049d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C6 H5 N4 O2 Zn), O '
_chemical_formula_sum            'C12 H10 N8 O5 Zn2'
_chemical_formula_weight         477.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n 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                   12.700(3)
_cell_length_b                   12.700(3)
_cell_length_c                   25.364(5)
_cell_measurement_temperature    296(2)
_cell_volume                     4091.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17697
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0875P)^2^+25.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                1261
_reflns_number_total             1716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00049d.txt
_cod_data_source_block           15
_cod_original_cell_volume        4091(2)
_cod_original_sg_symbol_Hall     '-P 4a 2bc '
_cod_original_sg_symbol_H-M      ' P 4/n n c '
_cod_original_formula_sum        'C12 H10 N8 O5 Zn2 '
_cod_database_code               7209586