A threefold interpenetrated three-dimensional cobalt(II) coordination polymer with highly sensitive sensing for nitrofurazone in aqueous medium.
Cheng, Weiwei; Mei, Jie; Jiang, Haijian; Jiang, Weina; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625004838

data_2312862
_publ_section_title
;
 A threefold interpenetrated three-dimensional cobalt(II) coordination
 polymer with highly sensitive sensing for nitrofurazone in aqueous
 medium.
;
_journal_coeditor_code           DG3072
_journal_issue                   7
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625004838
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Co (C8 H3 N1 O6) (C20 H18 N4)]'
_chemical_formula_moiety         'C28 H21 Co N5 O6'
_chemical_formula_sum            'C28 H21 Co N5 O6'
_chemical_formula_weight         582.43
_chemical_name_systematic
Poly[[\m-4,4'-bis(2-methyl-1<i>H</i>-imidazol-1-yl)-1,1'-biphenyl-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-5-nitrobenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)cobalt(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   14.705(3)
_cell_length_b                   17.574(4)
_cell_length_c                   10.029(2)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.71
_cell_volume                     2591.8(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42580
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0345P)^2^+2.9174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                2106
_reflns_number_total             2541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3072sup1.cif
_cod_data_source_block           I
_cod_database_code               2312862
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.888
_shelx_hkl_checksum              31385
_shelx_res_checksum              34544
_shelxl_version_number           2.014
_cod_database_fobs_code 2312862