Zigzag-Chain and Cyclic-Tetrameric Compounds Derived by Deprotonation of Mononuclear Copper(II) Complexes with N,N'-Bis(2-substituted-imidazol-4-ylmethyl- idene)-1,4-diaminobutane (2-Substituent = H, Me): Synthesis, Characterization, Structure, Substituent Effect, and Interconvertibility
Masaaki Mimura; Toshihiro Matsuo; Toshio Nakashima; Naohide Matsumoto; Inorganic Chemistry 37 (1998) 3553–3560; doi:10.1021/ic971609c

data_4322890
_publ_contact_author
;
   Naohide Matsumoto
Department of Chemistry, Faculty of Science, Kumamoto University,
 Kurokami 2-39-1, Kumamoto 860, Japan
;
_publ_contact_author_email       'naohide@aster.sci.kumamoto-u.ac.jp '
_publ_contact_author_fax         ' +81-96-342-2751 '
_publ_contact_author_phone       '+81-96-342-2754 '
_publ_section_title
;
 Zigzag-Chain and Cyclic-Tetrameric Compounds Derived by Deprotonation of
 Mononuclear Copper(II) Complexes with
 N,N'-Bis(2-substituted-imidazol-4-ylmethyl- idene)-1,4-diaminobutane
 (2-Substituent = H, Me): Synthesis, Characterization, Structure,
 Substituent Effect, and Interconvertibility
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3553
_journal_page_last               3560
_journal_paper_doi               10.1021/ic971609c
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C14 H28 Cu N6 O5'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             'Sun Nov 23 18:28:02 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16.00
_cell_length_a                   23.114(3)
_cell_length_b                   23.1144
_cell_length_c                   14.973(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      18.75
_cell_volume                     8000(3)
_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)'
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00296
_diffrn_orient_matrix_UB_12      -0.04315
_diffrn_orient_matrix_UB_13      -0.00151
_diffrn_orient_matrix_UB_21      0.00136
_diffrn_orient_matrix_UB_22      -0.00108
_diffrn_orient_matrix_UB_23      0.06673
_diffrn_orient_matrix_UB_31      -0.04314
_diffrn_orient_matrix_UB_32      0.00292
_diffrn_orient_matrix_UB_33      0.00221
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.65
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3200
_diffrn_reflns_theta_max         23.9890
_diffrn_standards_decay_%        0.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 11.278
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3568.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         -0.18570
_refine_diff_density_min         0.21570
_refine_ls_extinction_coef       0.06701
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.090
_refine_ls_matrix_type           diagonal
_refine_ls_number_parameters     261
_refine_ls_number_reflns         990
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.1300
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0300
_cod_data_source_file            ic971609c_4.cif
_cod_data_source_block           2"_Cu(buMe)
_cod_original_cell_volume        7999(3)
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_original_formula_sum        'C14 H28 N6 O5 Cu'
_cod_database_code               4322890