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_7209585
_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         'C9 H8 N4 O2 Zn '
_chemical_formula_sum            'C9 H8 N4 O2 Zn'
_chemical_formula_weight         269.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   9.639(4)
_cell_length_b                   10.219(5)
_cell_length_c                   21.866(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2153.8(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9597
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.739
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0000P)^2^+27.9734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                1436
_reflns_number_total             1980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00049d.txt
_cod_data_source_block           20_1
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C9 H8 N4 O2 Zn '
_cod_database_code               7209585