Monoprotic Tetradentate N3O-Donor Ligands and Their Cu(II) and Ni(II) Complexes
Hongyan Luo; Jem-Mau Lo; Phillip E. Fanwick; Joseph G. Stowell; Mark A. Green; Inorganic Chemistry 38 (1999) 2071–2078; doi:10.1021/ic981324f

data_4321972
_publ_contact_author_address
;    Department of Medicinal Chemistry and Molecular Pharmacology
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       magreen@pharmacy.purdue.edu
_publ_contact_author_fax         1(765)4941414
_publ_contact_author_name        'Mark A. Green'
_publ_contact_author_phone       1(765)4941441
_publ_section_title
;
 Monoprotic Tetradentate N3O-Donor Ligands and Their Cu(II) and Ni(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2071
_journal_page_last               2078
_journal_paper_doi               10.1021/ic981324f
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C17 H22 B Cu F4 N3 O'
_chemical_formula_weight         434.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C) '
_cell_angle_alpha                90.00
_cell_angle_beta                 90.582(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.158(2)
_cell_length_b                   10.714(2)
_cell_length_c                   19.085(4)
_cell_measurement_reflns_used    7878
_cell_measurement_temperature    296
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     1872.5(7)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    Xtal_GX (Hall, 1995)
    PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      296
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7878
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_description       chunk
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.080
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.209
_reflns_number_gt                1949
_reflns_number_total             3659
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic981324f_3.cif
_cod_data_source_block           '[Cu(pmaap)]2(BF4)2_(RL_378)'
_cod_original_cell_volume        1872.4(12)
_cod_original_formula_sum        'C17 H22 B1 Cu1 F4 N3 O1'
_cod_database_code               4321972