Mononuclear Hydroxamate Five-Coordinate Nickel(II) Complexes: Structural and Spectroscopic Characterization
M. Dolores Santana; Gabriel García; José Pérez; Elíes Molins; Gregorio López; Inorganic Chemistry 40 (2001) 5701–5703; doi:10.1021/ic010298+

data_4327590
_publ_section_title
;
 Mononuclear Hydroxamate Five-Coordinate Nickel(II) Complexes: Structural
 and Spectroscopic Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5701
_journal_page_last               5703
_journal_paper_doi               10.1021/ic010298+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C15 H31 F6 N4 Ni1 O2 P1'
_chemical_formula_sum            'C15 H31 F6 N4 Ni O2 P'
_chemical_formula_weight         503.12
_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                 104.02
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.750(9)
_cell_length_b                   20.931(9)
_cell_length_c                   13.286(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.93
_cell_measurement_theta_min      19.47
_cell_volume                     2091(3)
_computing_molecular_graphics    'CAMERON(D.J. Watkin and L.J. Pearce)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7347
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.7994
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      2.178
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+1.7065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2693
_reflns_number_total             3683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0102982B.cif
_cod_data_source_block           um152m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4327590