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_7231912
_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         'C30 H40 Cu2 I2 N10'
_chemical_formula_sum            'C30 H40 Cu2 I2 N10'
_chemical_formula_weight         921.60
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.305(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8546(3)
_cell_length_b                   11.2212(2)
_cell_length_c                   19.1473(4)
_cell_measurement_reflns_used    8518
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      75.4880
_cell_measurement_theta_min      3.6970
_cell_volume                     3400.79(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3309
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_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    -62.00  30.00   1.00    5.00    --  -41.95  38.00-180.00   92
  2  \w     14.00  48.00   1.00    5.00    --   41.95-125.00   0.00   34
  3  \w     29.00 106.00   1.00   10.00    --  109.44 -95.00  60.00   77
  4  \w     28.00  78.00   1.00   10.00    --  109.44 -95.00 150.00   50
  5  \w     90.00 148.00   1.00   10.00    --  109.44  30.00 120.00   58
  6  \w     84.00 134.00   1.00   10.00    --  109.44 125.00  90.00   50
  7  \w     85.00 131.00   1.00   10.00    --  109.44 125.00 -30.00   46
  8  \w     80.00 154.00   1.00   10.00    --  109.44 125.00 -60.00   74
  9  \w     38.00 126.00   1.00   10.00    --  109.44 -45.00 -90.00   88
 10  \w   -115.00 -12.00   1.00    5.00    --  -41.95 -77.00  30.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034949000
_diffrn_orient_matrix_UB_12      -0.0597944000
_diffrn_orient_matrix_UB_13      0.0724924000
_diffrn_orient_matrix_UB_21      -0.0549437000
_diffrn_orient_matrix_UB_22      0.1007551000
_diffrn_orient_matrix_UB_23      0.0278834000
_diffrn_orient_matrix_UB_31      -0.0802042000
_diffrn_orient_matrix_UB_32      -0.0716745000
_diffrn_orient_matrix_UB_33      -0.0215227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         75.712
_diffrn_reflns_theta_min         3.521
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0689P)^2^+23.4770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6117
_reflns_number_total             6858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01348a2.cif
_cod_data_source_block           ba68
_cod_depositor_comments
'Adding full bibliography for 7231912--7231914.cif.'
_cod_database_code               7231912
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C10 H10 N8Cu1'
_chemical_oxdiff_usercomment     'BA68 colourless block in oil at 130K'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00R(H00C,H00D), C00V(H00E,H00F), C00Z(H00L,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00S(H00S), C00T(H00T), C00W(H00W),
 C011(H011), C013(H013)
2.c Idealised Me refined as rotating group:
 C00Y(H00G,H00H,H00I), C010(H01A,H01B,H01C), C012(H01D,H01E,H01F), C014(H01G,
 H01H,H01I), C015(H01J,H01K,H01L), C016(H01M,H01N,H01O), C017(H01P,H01Q,H01R),
 C018(H01S,H01T,H01U)
;
_shelx_res_checksum              35104
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 14.581
_oxdiff_exptl_absorpt_empirical_full_min 0.300