Synthesis, Crystal Structure, Spectroscopic, Magnetic, Theoretical, and Microbiological Studies of a Nickel(II) Complex ofl-Tyrosine and Imidazole, [Ni(Im)2(l-tyr)2].4H2O
Agnieszka Wojciechowska; Marek Daszkiewicz; Zbigniew Staszak; Agnieszka Trusz-Zdybek; Alina Bieńko; Andrzej Ozarowski; Inorganic Chemistry 50 (2011) 11532–11542; doi:10.1021/ic201471f

data_4326870
_publ_section_title
;
 Synthesis, Crystal Structure, Spectroscopic, Magnetic, Theoretical, and
 Microbiological Studies of a Nickel(II) Complex ofl-Tyrosine and
 Imidazole, [Ni(Im)2(l-tyr)2].4H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11532
_journal_page_last               11542
_journal_paper_doi               10.1021/ic201471f
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H28 N6 Ni O6, 4(H2 O)'
_chemical_formula_sum            'C24 H36 N6 Ni O10'
_chemical_formula_weight         627.30
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3901(1)
_cell_length_b                   9.3901(1)
_cell_length_c                   32.1248(6)
_cell_measurement_reflns_used    2589
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.89
_cell_volume                     2832.57(7)
_computing_cell_refinement       'CrysAlis 1.171.32.6'
_computing_data_collection       'CrysAlis 1.171.32.6'
_computing_data_reduction        'CrysAlis 1.171.32.6'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39102
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis 1.171.32.6'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1368 pairs'
_refine_ls_abs_structure_Flack   -0.019(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.4673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2589
_reflns_number_total             2972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201471f_si_002.cif
_cod_data_source_block           ni
_cod_database_code               4326870