Design, synthesis and characterization of copper-based coordination compounds with bidentate (N,N and N,O) ligands: reversible uptake of iodine, dye adsorption and assessment of their antibacterial properties
Beheshti, Azizolla; Mousavi Fard, Elham Sadat; Kubicki, Maciej; Mayer, Peter; Abrahams, Carmel T.; Razatofighi, Seyedeh Elham; CrystEngComm 21 (2019) 251–; doi:10.1039/C8CE01348A

data_7231913
_publ_section_title
;
 Design, synthesis and characterization of copper-based coordination
 compounds with bidentate (N,N and N,O) ligands: reversible uptake of
 iodine, dye adsorption and assessment of their antibacterial properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              251
_journal_paper_doi               10.1039/C8CE01348A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C12 H18 Cl2 Cu2 N4 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C16 H24 Cl2 Cu2 N6 O2'
_chemical_formula_weight         530.39
_chemical_name_common            AB96
_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_block_code                Cu_Cl_C6H9N2O_CH3CN_wo009_beheshti
_audit_creation_date             2018-01-31
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-28 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.124(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2130(7)
_cell_length_b                   10.6509(7)
_cell_length_c                   24.483(2)
_cell_measurement_reflns_used    1459
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1500
_cell_measurement_theta_min      4.5470
_cell_volume                     2136.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00  22.00   1.00   20.00    --  -22.51 -99.00  30.00   47
  2  \w   -102.00 -34.00   1.00   20.00    --  -22.51-179.00 120.00   68
  3  \w     -7.00  97.00   1.00   20.00    --   23.76  38.00  60.00  104
;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0085423000
_diffrn_orient_matrix_UB_12      -0.0629889000
_diffrn_orient_matrix_UB_13      -0.0091715000
_diffrn_orient_matrix_UB_21      -0.0167101000
_diffrn_orient_matrix_UB_22      0.0215149000
_diffrn_orient_matrix_UB_23      -0.0272180000
_diffrn_orient_matrix_UB_31      0.0845836000
_diffrn_orient_matrix_UB_32      -0.0020758000
_diffrn_orient_matrix_UB_33      -0.0041993000
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7873
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         4.175
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40_mA
_diffrn_source_power             2.00_kW
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50_kV
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       rod
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0428P)^2^+0.7260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3119
_reflns_number_total             4363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01348a2.cif
_cod_data_source_block           wo009
_cod_depositor_comments
'Adding full bibliography for 7231912--7231914.cif.'
_cod_database_code               7231913
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2014-3
_shelx_res_checksum              19955