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_4321971
_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            'C34 H44 B2 Cu2 F8 N6 O2'
_chemical_formula_weight         869.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C) '
_cell_angle_alpha                107.200(3)
_cell_angle_beta                 91.193(2)
_cell_angle_gamma                105.052(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1471(4)
_cell_length_b                   10.3753(3)
_cell_length_c                   10.5352(5)
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    296
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     917.17(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  0.044
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.57
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_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.93
_refine_ls_extinction_coef       0.58E-01
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     249
_refine_ls_number_reflns         4613
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_refine_ls_shift/su_max          0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1479P)^2^+0.5925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.208
_reflns_number_gt                3306
_reflns_number_total             4613
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic981324f_2.cif
_cod_data_source_block           '[Cu(pamap)]2(BF4)2_(RL_373)'
_cod_original_cell_volume        917.17(14)
_cod_database_code               4321971