Dicopper-Dioxygen Complex Supported by Asymmetric Pentapyridine Dinucleating Ligand
Yoshimitsu Tachi; Kazuki Aita; Shinichi Teramae; Fumito Tani; Yoshinori Naruta; Shunichi Fukuzumi; Shinobu Itoh; Inorganic Chemistry 43 (2004) 4558–4560; doi:10.1021/ic049524g

data_4311333
_publ_section_title
;
 Dicopper-Dioxygen Complex Supported by Asymmetric Pentapyridine
 Dinucleating Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4558
_journal_page_last               4560
_journal_paper_doi               10.1021/ic049524g
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C38 H45 Cu2 F12 N7 O P2 '
_chemical_formula_sum            'C38 H45 Cu2 F12 N7 O P2'
_chemical_formula_weight         1032.84
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.084(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.105(5)
_cell_length_b                   18.131(2)
_cell_length_c                   14.586(2)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     8785(2)
_computing_cell_refinement       'PROCESS '
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41678
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4208.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       -166(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     655
_refine_ls_number_reflns         7024
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.5000\s(Fo^2^) + 0.1000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0310
_reflns_number_gt                5682
_reflns_number_total             10329
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049524gsi20040412_061812.cif
_cod_data_source_block           '[Cu2(L)](PF6)2(CH3COCH3)_(1)'
_cod_original_formula_sum        'C38 H45 Cu2 F12 N7 O P2 '
_cod_database_code               4311333