Two cadmium(ii) coordination polymers as luminescent sensors for the detection of nitrofuran/nitroimidazole antibiotics
Zhang, Yujuan; Yang, Jiandong; Zhao, Dongsheng; Liu, Zhangjie; Li, Dacheng; Fan, Liming; Hu, Tuoping; CrystEngComm 21 (2019) 6130–; doi:10.1039/C9CE01164A

data_7233978
_publ_section_title
;
 Two cadmium(ii) coordination polymers as luminescent sensors for the
 detection of nitrofuran/nitroimidazole antibiotics
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6130
_journal_paper_doi               10.1039/C9CE01164A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C25 H20 Cd Cl N4 O4'
_chemical_formula_sum            'C25 H20 Cd Cl N4 O4'
_chemical_formula_weight         588.30
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.891(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.431(4)
_cell_length_b                   13.316(4)
_cell_length_c                   18.540(7)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.83
_cell_volume                     2327.0(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21432
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.251
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0317P)^2^+2.3453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4263
_reflns_number_total             4492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01164a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7233978--7233979.cif.'
_cod_original_cell_volume        2326.9(14)
_cod_database_code               7233978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C5-C4
 1.53 with sigma of 0.001
 O3-H3
 0.84 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C15(H11,H10), C22(H17,H16)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H1), C18(H13), C12(H7), C20(H15), C25(H20), C23(H18),
 C6(H2), C14(H9), C17(H12), C19(H14), C24(H19), C11(H6),
 C13(H8), C9(H4), C10(H5)
;
_shelx_res_checksum              15058
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'