Nitroimidazole and glucosamine conjugated heteroscorpionate ligands and related copper(ii) complexes. Syntheses, biological activity and XAS studies.
Pellei, Maura; Papini, Grazia; Trasatti, Andrea; Giorgetti, Marco; Tonelli, Domenica; Minicucci, Marco; Marzano, Cristina; Gandin, Valentina; Aquilanti, Giuliana; Dolmella, Alessandro; Santini, Carlo; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9877–9888; doi:10.1039/c1dt10486a

data_7016637
_publ_section_title
;
 Nitroimidazole and glucosamine conjugated heteroscorpionate ligands
 and related copper(ii) complexes. Syntheses, biological activity and
 XAS studies.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9877
_journal_page_last               9888
_journal_paper_doi               10.1039/c1dt10486a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C18 H24 N8 O3'
_chemical_formula_sum            'C18 H24 N8 O3'
_chemical_formula_weight         400.45
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-04
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.818(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7813(14)
_cell_length_b                   16.3076(11)
_cell_length_c                   10.4320(14)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    297(1)
_cell_measurement_theta_max      73.2431
_cell_measurement_theta_min      4.2349
_cell_volume                     2004.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
;
_computing_molecular_graphics    'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL NT vers.5.10 (Sheldrick, 1999)'
_diffrn_ambient_temperature      297(1)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_details
;
1 omega -82.00 -57.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 179.0000 120.0000 25

2 omega -76.00 -32.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 179.0000 -60.0000 44

3 omega -74.00 -34.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 179.0000 -180.0000 40

4 omega -130.00 -89.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- -58.0000 -84.0000 160.0000 41

5 omega -15.00 32.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 58.0000 -45.0000 150.0000 47

6 omega -14.00 24.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 58.0000 -45.0000 30.0000 38

7 omega -88.00 -14.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- -64.5000 50.0000 -180.0000 74

8 omega -88.00 -62.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- -64.5000 -44.0000 -149.0000 26

9 omega 91.00 138.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 -41.0000 78.0000 47

10 omega 125.00 150.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 179.0000 -180.0000 25

11 omega 115.00 140.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 -50.0000 -60.0000 25

12 omega 88.00 116.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 -50.0000 60.0000 28

13 omega 57.00 137.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 179.0000 150.0000 80

14 omega 110.00 135.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 111.0000 -30.0000 25

15 omega 87.00 131.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 -50.0000 30.0000 44

16 omega 102.00 141.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 -77.0000 56.0000 39

17 omega -82.00 -32.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 179.0000 -30.0000 50

18 omega -72.00 33.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -77.0000 -150.0000 105

19 omega 25.00 130.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 58.0000 77.0000 150.0000 105

20 omega 25.00 130.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 58.0000 77.0000 30.0000 105

21 omega -136.00 -61.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- -64.5000 -50.0000 -60.0000 75

22 omega 100.00 178.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 111.0000 30.0000 78

23 omega 72.00 178.00 1.0000 75.0000
omega____ theta____ kappa____ phi______ frames
- 116.0000 25.0000 -60.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
;
'Enhance (Cu) X-ray Source fine-focus sealed tube'
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8383
_diffrn_reflns_theta_full        73.40
_diffrn_reflns_theta_max         73.40
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0.0(1)
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.47 (release 21-12-2010 CrysAlis171 .NET)
(compiled Dec 21 2010,18:08:13)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1141P)^2^+0.2644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                2565
_reflns_number_total             3346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10486a.txt
_cod_data_source_block           exp_31_abs
_cod_database_code               7016637