Tetranuclear Mixed-Metal MII2CuII2 Complexes Derived from a Phenol-Based Macrocyclic Ligand Having Two N(amine)2O2 and Two N(imine)2O2 Metal-Binding Sites
Yuki Nakamura; Masami Yonemura; Keisuke Arimura; Naoki Usuki; Masaaki Ohba; Hisashi Ōkawa; Inorganic Chemistry 40 (2001) 3739–3744; doi:10.1021/ic001162z

data_4319970
_publ_contact_author_address
;
    Dept. of. Chem., Fac. of Sci., Kyushu University, Hakozaki 6-10-1,
Higashi-ku, Fukuoka 812-8581, Japan
;
_publ_contact_author_email       ' okawascc@mbox.nc.kyushu-u.ac.jp '
_publ_contact_author_fax         ' 81-92-642-2607 '
_publ_contact_author_name        ' Hisashi Okawa'
_publ_contact_author_phone       ' 81-92-642-2596 '
_publ_section_title
;
 Tetranuclear Mixed-Metal MII2CuII2 Complexes Derived from a Phenol-Based
 Macrocyclic Ligand Having Two N(amine)2O2 and Two N(imine)2O2
 Metal-Binding Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3739
_journal_page_last               3744
_journal_paper_doi               10.1021/ic001162z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C45 H54 Br4 Cl2 Cu2 N8 O13'
_chemical_formula_weight         1432.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.87(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.603(3)
_cell_length_b                   13.370(2)
_cell_length_c                   21.072(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.1
_cell_volume                     5456.8(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 0.8105
_diffrn_measured_fraction_theta_max 0.8105
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11036
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.882
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     667
_refine_ls_number_reflns         3602
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.1285
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                3602
_reflns_number_total             10168
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic001162z_1.cif
_cod_data_source_block           '[Cu2(H2R)](ClO4)2.MeOH'
_cod_original_cell_volume        5456(1)
_cod_original_formula_sum        'C45 H54 Br4 Cl2 Cu2 N8 O13 '
_cod_database_code               4319970