N-Bonding of the hydroxamic function in nickel(II) and copper(II) complexes with 2-(hydroxyimino)propanohydroxamic acid
Dobosz, Agnieszka; Dudarenko, Nikolai M.; Fritsky, Igor O.; Głowiak, Tadeusz; Karaczyn, Aldona; Kozłowski, Henryk; Sliva, Tatiana Yu.; Świątek-Kozłowska, Jolanta; Journal of the Chemical Society, Dalton Transactions  (1999) 743–; doi:10.1039/a808681h

data_7027168
_publ_contact_author             'Igor O.Fritsky'
_publ_section_title
;
 N-Bonding of the hydroxamic function in nickel(II) and copper(II)
 complexes with 2-(hydroxyimino)propanohydroxamic acid
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              743
_journal_paper_doi               10.1039/a808681h
_journal_year                    1999
_chemical_formula_sum            'C15 H21 Cu N3 O8'
_chemical_formula_weight         434.89
_chemical_name_systematic
; 
[(aqua)(1,10-phenantroline){2-(hydroxyimino)propanoato (2-)}copper(II)] 
tetrahydrate 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.91(3)
_cell_angle_beta                 82.79(3)
_cell_angle_gamma                78.15(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1180(10)
_cell_length_b                   11.377(2)
_cell_length_c                   12.616(3)
_cell_measurement_temperature    293(2)
_cell_volume                     943.0(4)
_computing_publication_material  'ORTEP, 1964'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta 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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6936
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         3.25
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0015(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3802
_reflns_number_total             4305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            808681hsup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        943.0(3)
_cod_database_code               7027168