New Robust Bleomycin Analogues: Synthesis, Spectroscopy, and Crystal Structures of the Copper(II) Complexes
Hiromasa Kurosaki; Kentarou Hayashi; Yoshinobu Ishikawa; Masafumi Goto; Kazufumi Inada; Isao Taniguchi; Mitsuhiko Shionoya; Eiichi Kimura; Inorganic Chemistry 38 (1999) 2824–2832; doi:10.1021/ic980510i

data_4322060
_publ_contact_author
;
    MASAFUMI GOTO
FACULTY OF PHARMACEUTICAL SCIENCES, KUMAMOTO UNIVERSITY 5-1,
 OE-HONMACHI, KUMAMOTO 862, JAPAN
;
_publ_contact_author_email       '    gotomphi@gpo.kumamoto-u.ac.jp    '
_publ_contact_author_fax         '    +81-96-371-4314    '
_publ_contact_author_phone       '    +81-96-371-4310    '
_publ_section_title
;
 New Robust Bleomycin Analogues: Synthesis, Spectroscopy, and Crystal
 Structures of the Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2824
_journal_page_last               2832
_journal_paper_doi               10.1021/ic980510i
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H27 B Cu F4 N6 O'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon    Oct    20    13:46:23    1997'
_audit_creation_method           'from    TEXRAY.INF    file'
_cell_angle_alpha                90
_cell_angle_beta                 99.64(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   16.092(4)
_cell_length_b                   7.974(4)
_cell_length_c                   16.819(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      56.41
_cell_measurement_theta_min      52.38
_cell_volume                     2127.7(12)
_computing_cell_refinement       'MSC/AFC    Diffractometer    Control'
_computing_data_collection       'MSC/AFC    Diffractometer    Control'
_computing_data_reduction        'teXsan:    PROCESS    (MSC)'
_computing_publication_material  'teXsan:    FINISH    (MSC)'
_computing_structure_refinement  'teXsan:    LS    (MSC)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta    scans'
_diffrn_orient_matrix_UB_11      0.06218
_diffrn_orient_matrix_UB_12      0.01779
_diffrn_orient_matrix_UB_13      0.01484
_diffrn_orient_matrix_UB_21      -0.00323
_diffrn_orient_matrix_UB_22      -0.02611
_diffrn_orient_matrix_UB_23      0.05756
_diffrn_orient_matrix_UB_31      0.00981
_diffrn_orient_matrix_UB_32      -0.12136
_diffrn_orient_matrix_UB_33      -0.01021
_diffrn_radiation_detector       'scientillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray    tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  3.46
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3551
_diffrn_reflns_theta_max         60.0584
_diffrn_standards_decay_%        -0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 19.700
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1020.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         -0.40270
_refine_diff_density_min         0.28350
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    none
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1633
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0250
_cod_data_source_file            ic980510i_2.cif
_cod_data_source_block           '[CuII(H-1L4)]BF4'
_cod_original_cell_volume        2127(1)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C18 N6 H27 O Cu B F4'
_cod_database_code               4322060