Site Specificity of Metal Ions in Heterodinuclear Complexes Derived from an "End-Off" Compartmental Ligand
Koji Abe; Kanako Matsufuji; Masaaki Ohba; Hisashi Ōkawa; Inorganic Chemistry 41 (2002) 4461–4467; doi:10.1021/ic020002f

data_4318371
_publ_contact_author_address
;
Dept. of Chem., Fac. of Sci., Kyushu Univ., 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         ' +81-92-642-2598 '
_publ_contact_author_name        ' Hisashi Okawa'
_publ_contact_author_phone       ' +81-92-642-2596 '
_publ_section_title
;
 Site Specificity of Metal Ions in Heterodinuclear Complexes Derived from
 an "End-Off" Compartmental Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4461
_journal_page_last               4467
_journal_paper_doi               10.1021/ic020002f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C56 H71 Cl3 Cu4 N10 O21'
_chemical_formula_weight         1580.78
_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'
_cell_angle_alpha                90
_cell_angle_beta                 100.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.397(5)
_cell_length_b                   12.626(7)
_cell_length_c                   34.955(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     6690(4)
_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    SIR92
_diffrn_measured_fraction_theta_full 1.0260
_diffrn_measured_fraction_theta_max 1.0260
_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  0.037
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            16661
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_standards_decay_%        0.78
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.09
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8977
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.2422
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00314|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                8977
_reflns_number_total             15880
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic020002f_8.cif
_cod_data_source_block           '[Cu(L)(AcO)2]ClO4(9)'
_cod_depositor_comments
;

2020-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         790.39
_cod_original_formula_units_Z            8
_cod_original_cell_volume        6690(3)
_cod_original_formula_sum        'C28 H35.50 Cl1.50 Cu2 N5 O10.50 '
_cod_database_code               4318371