Heterodinuclear Metal Arrangement in a Flat Macrocycle with Two Chemically- Equivalent Metal Chelating Sites
Masumi Kuritani; Shohei Tashiro; Mitsuhiko Shionoya; Inorganic Chemistry 51 (2012) 1508–1515; doi:10.1021/ic201803c

data_4328156
_publ_contact_author_address
;
Department of Chemistry
The University of Tokyo
Graduate School of Science
7-3-1, Hongo
Bunkyo-ku
Tokyo
113-0033
;
_publ_contact_author_email       ' shionoya@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' 81-3-5841-8061 '
_publ_contact_author_name        ' Prof Mitsuhiko Shionoya '
_publ_contact_author_phone       ' 81-3-5841-8061 '
_publ_section_title
;
 Heterodinuclear Metal Arrangement in a Flat Macrocycle with Two
 Chemically- Equivalent Metal Chelating Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1508
_journal_page_last               1515
_journal_paper_doi               10.1021/ic201803c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C72 H60 N4 O2, 2(C3 H7 N O) '
_chemical_formula_sum            'C78 H74 N6 O4'
_chemical_formula_weight         1159.48
_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'
_cell_angle_alpha                89.581(12)
_cell_angle_beta                 78.682(10)
_cell_angle_gamma                80.795(14)
_cell_formula_units_Z            1
_cell_length_a                   10.885(6)
_cell_length_b                   11.928(7)
_cell_length_c                   11.946(7)
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      3.1
_cell_volume                     1500.8(15)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5169
_diffrn_reflns_theta_full        20.79
_diffrn_reflns_theta_max         20.79
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     398
_refine_ls_number_reflns         2749
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1878P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3901
_reflns_number_gt                894
_reflns_number_total             2749
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201803c_si_002_2.cif
_cod_data_source_block           '_rhombicligand'
_cod_original_formula_sum        'C78 H74 N6 O4 '
_cod_database_code               4328156