Heteroscorpionate-Based Co2+, Zn2+, and Cu2+ Complexes: Coordination Behavior, Aerobic Oxidation, and Hydrogen Sulfide Detection
Maria Strianese; Stefano Milione; Valerio Bertolasi; Claudio Pellecchia; Alfonso Grassi; Inorganic Chemistry 50 (2011) 900–910; doi:10.1021/ic101467s

data_4324300
_publ_section_title
;
 Heteroscorpionate-Based Co2+, Zn2+, and Cu2+ Complexes: Coordination
 Behavior, Aerobic Oxidation, and Hydrogen Sulfide Detection
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              900
_journal_page_last               910
_journal_paper_doi               10.1021/ic101467s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C17 H22 Cl2 Cu N4 O2, 2(H2 O)'
_chemical_formula_sum            'C17 H26 Cl2 Cu N4 O4'
_chemical_formula_weight         484.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7754(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6189(2)
_cell_length_b                   14.6164(5)
_cell_length_c                   16.9787(6)
_cell_measurement_reflns_used    13583
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.37
_cell_volume                     2093.92(11)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII(Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997, PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13583
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                3668
_reflns_number_total             4813
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic101467s_si_002_5.cif
_cod_data_source_block           (L2-H)CuCl2-(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4324300