<i>catena</i>-Poly[[[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^](dicyanamido-κ<i>N</i>)copper(II)]-μ~2~-dicyanamido-κ^2^<i>N</i>:<i>N</i>']: coordination polymer chains linked into a bilayer by hydrogen bonds and π‒π stacking interactions
Setifi, Zouaoui; Setifi, Fatima; Saadi, Mohamed; Rouag, Djamil-Azzeddine; Glidewell, Christopher; Acta Crystallographica Section C 70 (2014) 359–363; doi:10.1107/S205322961400504X

data_2019463
_publ_section_title
;
 <i>catena</i>-Poly[[[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^](dicyanamido-\k<i>N</i>)copper(II)]-\m~2~-dicyanamido-\k^2^<i>N</i>:<i>N</i>']:
 coordination polymer chains linked into a bilayer by hydrogen bonds and
 \p--\p stacking interactions
;
_journal_coeditor_code           SK3539
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              359
_journal_page_last               363
_journal_paper_doi               10.1107/S205322961400504X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C2 N3)2 (C12 H10 N6)]'
_chemical_formula_moiety         'C16 H10 Cu N12'
_chemical_formula_sum            'C16 H10 Cu N12'
_chemical_formula_weight         433.91
_chemical_name_systematic
<i>catena</i>-Poly[[[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^1^,<i>N</i>^5^](dicyanamido-\k<i>N</i>)copper(II)]-\m~2~-dicyanamido-\k^2^<i>N</i>:<i>N</i>']
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.668(4)
_cell_angle_beta                 101.019(5)
_cell_angle_gamma                102.962(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5946(5)
_cell_length_b                   8.4284(5)
_cell_length_c                   14.1106(8)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      2.51
_cell_volume                     851.96(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13231
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4835
_reflns_number_total             6097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3539sup1.cf
_cod_data_source_block           I
_cod_database_code               2019463
_cod_database_fobs_code          2019463