Coordination-Position Isomeric MIICuIIand CuIIMII (M = Co, Ni, Zn) Complexes Derived from Macrocyclic Compartmental Ligands
Masami Yonemura; Keisuke Arimura; Koji Inoue; Naoki Usuki; Masaaki Ohba; Hisashi Ōkawa; Inorganic Chemistry 41 (2002) 582–589; doi:10.1021/ic010499d

data_4317474
_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
;
 Coordination-Position Isomeric MIICuIIand CuIIMII (M = Co, Ni, Zn)
 Complexes Derived from Macrocyclic Compartmental Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              582
_journal_page_last               589
_journal_paper_doi               10.1021/ic010499d
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C28 H38 Br2 Cl2 Cu N6 Ni O12'
_chemical_formula_weight         1003.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sun May 27 00:28:46 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                96.98(3)
_cell_angle_beta                 94.36(2)
_cell_angle_gamma                75.20(2)
_cell_formula_units_Z            2
_cell_length_a                   11.260(2)
_cell_length_b                   16.359(6)
_cell_length_c                   10.853(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1916.4(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_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  0.246
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9120
_diffrn_standards_decay_%        1.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.341
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.870
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6379
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0210
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                0
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic010499d_1.cif
_cod_data_source_block           '[NiCu(en)(dmf)2](ClO4)2'
_cod_original_cell_volume        1916.5(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H38 Br2 Cl2 Cu N6 O12 Ni '
_cod_database_code               4317474