One-dimensional zinc(II) polymers with 4,6-dimethyl-1,2,3-triazolo[4,5-d] pyrimidin-5,7-dionato built by bipyridyl-based ligands acting as spacers both in the first and in the second sphere
Carmen R. Maldonado; Miguel Quirós; Juan M. Salas; Inorganica Chimica Acta 365 (2011) 371–376; doi:10.1016/j.ica.2010.09.048

data_1509257
_publ_contact_author_address
;
Departamento de Qu\'imica Inorg\'anica, Facultad de Ciencias,
c/ Severo Ochoa s/n, 18071 Granada, Spain
;
_publ_contact_author_email       jsalas@ugr.es
_publ_contact_author_fax         '34 958 248526'
_publ_contact_author_name        'Juan M. Salas'
_publ_contact_author_phone       '34 958 248525'
_publ_section_title
;
 One-dimensional zinc(II) polymers with 4,6-dimethyl-1,2,3-triazolo[4,5-d]
 pyrimidin-5,7-dionato built by bipyridyl-based ligands acting as spacers
 both in the first and in the second sphere
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              371
_journal_page_last               376
_journal_paper_doi               10.1016/j.ica.2010.09.048
_journal_volume                  365
_journal_year                    2011
_chemical_formula_moiety         'C24 H26 N12 O6 Zn, C12 H10 N2'
_chemical_formula_sum            'C36 H36 N14 O6 Zn'
_chemical_formula_weight         826.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.884(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.686(6)
_cell_length_b                   11.464(3)
_cell_length_c                   13.894(3)
_cell_measurement_reflns_used    1821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.3
_cell_volume                     3547.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10946
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         116
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.147
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.565
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0991
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2527
_reflns_number_gt                3135
_reflns_number_total             3990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            znaxt2py.cif
_cod_data_source_block           znaxt2py
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1509257
_cod_database_fobs_code          1509257