Three zinc(II) and cadmium(II) complexes containing 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole and polynitrile ligands: synthesis, molecular and supramolecular structures, and photoluminescence properties
Setifi, Zouaoui; Zambon, Daniel; Setifi, Fatima; El-Ghozzi, Malika; Mahiou, Rachid; Glidewell, Christopher; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617011391

data_2020846
_publ_section_title
;
 Three zinc(II) and cadmium(II) complexes containing
 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole and polynitrile ligands:
 synthesis, molecular and supramolecular structures, and photoluminescence
 properties
;
_journal_coeditor_code           SK3666
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617011391
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd (C12 H10 N6)2 (C2 N3)2]'
_chemical_formula_moiety         'C28 H20 Cd N18'
_chemical_formula_sum            'C28 H20 Cd N18'
_chemical_formula_weight         721.03
_chemical_name_systematic
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^]bis(dicyanamido-\k<i>N</i>^1^)cadmium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                91.966(2)
_cell_angle_beta                 94.945(2)
_cell_angle_gamma                112.682(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7209(4)
_cell_length_b                   8.7949(4)
_cell_length_c                   10.3490(4)
_cell_measurement_reflns_used    7093
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      1.98
_cell_volume                     727.67(6)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       '\f & \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  0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16382
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         2.517
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.1878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                4028
_reflns_number_total             4392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3666sup1.cif
_cod_data_source_block           II
_cod_database_code               2020846
_cod_database_fobs_code          2020846
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              51511
_shelx_res_checksum              55436
_shelxl_version_number           2.014