A twofold interpenetrated two-dimensional zinc(II) coordination polymer for the highly sensitive detection of nitrofurantoin in aqueous medium.
Wang, Yan; Cheng, Wei Wei; Mou, Yi; Wen, Shuai; Wang, Dongkai; Xue, Yun Shan; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624002171

data_2312418
_publ_section_title
;
 A twofold interpenetrated two-dimensional zinc(II) coordination polymer
 for the highly sensitive detection of nitrofurantoin in aqueous medium.
;
_journal_coeditor_code           DG3050
_journal_issue                   4
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624002171
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Zn (C8 H3 Br1 O4) (C21 H18 N4 O1)]'
_chemical_formula_moiety         'C29 H21 Br N4 O5 Zn'
_chemical_formula_sum            'C29 H21 Br N4 O5 Zn'
_chemical_formula_weight         650.79
_chemical_name_systematic
Poly[{\m~2~-bis[4-(2-methyl-1<i>H</i>-imidazol-1-yl)phenyl]methanone-\k^2^<i>N</i>^3^:<i>N</i>^3'^}(\m~2~-5-bromobenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)zinc(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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 103.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.730(5)
_cell_length_b                   16.520(9)
_cell_length_c                   17.649(10)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.59
_cell_measurement_theta_min      27.91
_cell_volume                     2762(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49055
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0506P)^2^+3.4737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                4729
_reflns_number_total             5414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3050sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312418
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.688
_shelx_hkl_checksum              51456
_shelx_res_checksum              27650
_shelxl_version_number           2.014
_cod_database_fobs_code 2312418