Synthesis and crystal structure of poly[(3-amino-1,2,4-triazole)(μ~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)cobalt(II)]
Zhao, Chen; Li, Yi; Xiao, Jin-Sheng; Zhang, Peng-Dan; Wu, Xue-Qian; Chen, Qiang; Acta Crystallographica Section E 77 (2021) 714–717; doi:10.1107/S2056989021005867

data_2243854
_publ_section_title
;
 Synthesis and crystal structure of
 poly[(3-amino-1,2,4-triazole)(\m~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)cobalt(II)]
;
_journal_coeditor_code           DJ2027
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              714
_journal_page_last               717
_journal_paper_doi               10.1107/S2056989021005867
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Co (C9 H4 N2 O4) (C2 H4 N4)]'
_chemical_formula_moiety         'C11 H8 Co N6 O4'
_chemical_formula_sum            'C11 H8 Co N6 O4'
_chemical_formula_weight         347.16
_chemical_name_systematic
Poly[(3-amino-1,2,4-triazole)(\m~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)cobalt(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.25 svn.r3594 for OlexSys, GUI svn.r5751)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.478(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3368(8)
_cell_length_b                   6.8727(4)
_cell_length_c                   13.6015(10)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    279(2)
_cell_measurement_theta_max      26.7370
_cell_measurement_theta_min      4.2620
_cell_volume                     1212.38(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      279(2)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.341
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0319P)^2^+0.6634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1839
_reflns_number_total             2475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2027sup1.cif
_cod_data_source_block           I
_cod_database_code               2243854
_shelx_hkl_checksum              619
_shelx_res_checksum              55129
_cod_database_fobs_code 2243854