Syntheses and structures of two new coordination polymers generated from a 4-aminotriazole-bridged organic ligand and Co^II^ salts
Wang, Xue-Ru; Ma, Jian-Ping; Dong, Yu-Bin; Acta Crystallographica Section C 73 (2017) 247–253; doi:10.1107/S2053229617001437

data_2020812
_publ_section_title
;
 Syntheses and structures of two new coordination polymers generated from
 a 4-aminotriazole-bridged organic ligand and Co^II^ salts
;
_journal_coeditor_code           SK3647
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              247
_journal_page_last               253
_journal_paper_doi               10.1107/S2053229617001437
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co Cl2 (C22 H16 N8)]'
_chemical_formula_moiety         'C22 H16 Cl2 Co N8'
_chemical_formula_sum            'C22 H16 Cl2 Co N8'
_chemical_formula_weight         522.26
_chemical_name_systematic
Poly[[\m~3~-4-amino-3,5-bis(4,3'-bipyridyl-5'-yl)-4<i>H</i>-1,2,4-triazole-\k^3^<i>N</i>:<i>N</i>':<i>N</i>'']dichloridocobalt(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.891(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4923(5)
_cell_length_b                   7.4278(3)
_cell_length_c                   13.9819(4)
_cell_measurement_reflns_used    2414
_cell_measurement_temperature    100.60(10)
_cell_measurement_theta_max      71.0210
_cell_measurement_theta_min      6.5020
_cell_volume                     2120.47(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.60(10)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7172
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.331
_exptl_absorpt_coefficient_mu    8.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0397P)^2^+1.4405P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                3131
_reflns_number_total             3786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3647sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        2120.49(11)
_cod_database_code               2020812
_shelx_hkl_checksum              707
_shelx_res_checksum              32772
_shelxl_version_number           20.13
_cod_database_fobs_code 2020812