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_7209587
_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         'C14 H14 N8 O4 Zn2 '
_chemical_formula_sum            'C14 H14 N8 O4 Zn2'
_chemical_formula_weight         489.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.560(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.203(6)
_cell_length_b                   10.005(6)
_cell_length_c                   18.287(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1866.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8328
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                2330
_reflns_number_total             3016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00049d.txt
_cod_data_source_block           30_3
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H14 N8 O4 Zn2 '
_cod_database_code               7209587