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_2020811
_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 (C22 H16 N8)2 (C H4 O)2] (Cl O4)2'
_chemical_formula_moiety         'C46 H40 Co N16 O2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C46 H40 Cl2 Co N16 O10'
_chemical_formula_weight         1106.77
_chemical_name_systematic
'Poly[[[\m~2~-4-amino-3,5-bis(4,3'-bipyridyl-5'-yl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>:<i>N</i>']bis(methanol-\k<i>O</i>)cobalt(II)] bis(perchlorate)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.2561(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.54931(15)
_cell_length_b                   16.1513(2)
_cell_length_c                   14.5715(2)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.0420
_cell_measurement_theta_min      3.7580
_cell_volume                     2246.88(5)
_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      100.01(10)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Rigaku Oxford Diffraction SuperNova Dual Source with an Eos detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9168
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0368P)^2^+3.3466P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                3763
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3647sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2246.89(6)
_cod_database_code               2020811
_shelx_hkl_checksum              66203
_shelx_res_checksum              23425
_shelxl_version_number           20.13
_cod_database_fobs_code 2020811